ID MS2 name MS2 score rt mz SuperClass Type MEAN T MEAN M VIP Q-value FOLDCHANGE LOG_FOLDCHANGE 22 D-Glutamine 0.999291 389.5485 147.0759376 Organic acids and derivatives Forward 3.746183952 3.446653347 1.931664281 0.014765644 1 1.086904767 0.120225539 47 Trigonelline 0.995484 301.0875 138.0543287 Alkaloids and derivatives Forward 1.024957601 0.838952133 2.022165048 0.046051103 1 1.221711658 0.288903828 54 N-Acetylhistamine 0.994856 147.787 154.0968957 Organic acids and derivatives Forward 0.073990814 0.110698454 1.829180635 0.025585478 1 0.668399709 −0.58121699 56 Kanzonol K 0.994656 35.0689 437.1927582 Phenylpropanoids and polyketides Forward 0.051954891 0.031048015 2.101281275 0.001974289 1 1.673372393 0.742758539 69 L-Methionine 0.991602 301.415 150.0577251 Organic acids and derivatives Forward 0.616919645 0.468069797 1.939910681 0.019678144 1 1.318007803 0.398358912 99 Ecgonine 0.981134 350.546 186.1120848 Alkaloids and derivatives Forward 0.027347509 0.030654513 1.926689881 0.031693069 1 0.892120183 −0.164690017 101 L-histidine 0.979726 408.5865 156.0761942 Organic acids and derivatives Forward 0.49405337 0.223894139 2.08197046 0.008582433 1 2.206638244 1.141850134 107 L-phenylalanine 0.977905 275.944 166.0854692 Organic acids and derivatives Forward 4.763771466 3.828460241 1.897216209 0.034322892 1 1.244304803 0.315339929 112 L-alanine 0.975801 363.879 90.05507238 Organic acids and derivatives Forward 0.437920469 0.363410363 1.912131498 0.031994707 1 1.205030219 0.269069326 138 Phytosphingosine 0.965381 57.8408 318.299383 Organic nitrogen compounds forward 1.743529266 1.126406912 1.948385533 0.021992696 1 1.547868047 0.630282489 141 Pentanenitrile 0.962912 266.604 84.08082795 Organonitrogen compounds Forward 0.264520137 0.226518588 2.005800964 0.018824486 1 1.167763487 0.223748107 153 Imidazoleacetic acid riboside 0.954489 370.1495 259.0919389 Nucleosides, nucleotides, and analogues Forward 0.014965502 0.019469476 2.040287972 0.006044593 1 0.768664826 −0.379573442 156 3beta,6beta-Dihydroxynortropane 0.948011 52.1612 144.1012842 Alkaloids and derivatives Forward 0.118818145 0.086495728 2.050482112 0.004431311 1 1.373688018 0.458054387 158 L-kynurenine 0.944886 280.281 209.0914398 Organic oxygen compounds Forward 0.10372474 0.082802841 1.987721923 0.013173077 1 1.252671263 0.32500786 160 Arecaidine 0.944798 282.167 142.0858524 Alkaloids and derivatives Forward 0.080085294 0.053014131 2.016796656 0.022004872 1 1.510640518 0.595160389 161 Carnosine 0.942805 434.3945 227.113435 Organic acids and derivatives Forward 0.048044936 0.066372136 1.819056239 0.031112771 1 0.723872074 −0.466193334 169 Thelephoric acid 0.935613 407.237 353.0278188 Organoheterocyclic compounds Forward 0.002605381 0.003775405 1.806140708 0.033212017 1 0.690093214 −0.535136849 180 L-acetylcarnitine 0.92253 320.788 204.1225337 Lipids and lipid-like molecules Forward 3.698529842 2.839908003 1.877147018 0.024898946 1 1.302341427 0.381107721 204 Alpha-methylstyrene 0.898642 35.2889 119.0850948 Benzenoids Forward 0.188441473 0.131632093 2.159887496 0.001577729 1 1.431576978 0.517605248 228 Glycerophosphocholine 0.86945 400.206 258.1089005 Lipids and lipid-like molecules Forward 0.615951963 0.925741511 1.864643532 0.035821933 1 0.665360638 −0.587791573 230 1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide 0.865109 171.668 257.1128126 Organic oxygen compounds Forward 0.117325608 0.138566581 2.138035911 0.004789509 1 0.846709269 −0.240061413 238 D-biopterin 0.853104 272.631 238.0928999 Organoheterocyclic compounds Forward 0.026486036 0.021446249 1.82825674 0.040439888 1 1.234996232 0.30450664 240 N-(3-methylbutyl)acetamide 0.850798 268.9475 130.1221116 Organic acids and derivatives Forward 0.058209581 0.049743365 2.142098263 0.000620136 1 1.170197912 0.226752549 254 N-acetylornithine 0.829892 374.192 175.1070165 Organic acids and derivatives Forward 0.056279893 0.047008306 1.830587028 0.035370672 1 1.197232943 0.259703882 259 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 0.818992 407.131 159.0757679 Organoheterocyclic compounds Forward 0.182086983 0.15583556 1.945664927 0.014442075 1 1.168455928 0.224603319 291 Biochanin A 0.769766 39.59165 285.07362 Phenylpropanoids and polyketides forward 0.031721703 0.041732531 1.920254712 0.018257478 1 0.760119332 −0.395702167 295 Heptadecanoyl carnitine 0.756939 194.733 414.3571643 Lipids and lipid-like molecules Forward 0.017403164 0.022118651 2.137696573 0.00072227 1 0.786809469 −0.345913775 315 3-[(3-Methylbutyl)nitrosoamino]-2-butanone 0.715231 36.73805 187.1434871 Organooxygen compounds Forward 0.339965307 0.457120856 2.061300025 0.008977331 1 0.743709903 −0.427188112 320 2-Acetylpyrazine 0.710279 330.908 123.0549956 Organooxygen compounds Forward 0.013123324 0.008784152 1.970470389 0.02020786 1 1.493977369 0.579158294 328 Sedoheptulose 1-phosphate 0.700854 40.022 291.0477486 Organic oxygen compounds Forward 0.051097691 0.069345806 2.046508406 0.007069591 1 0.736853377 −0.440550522 360 Glechomafuran 0.646208 224.3045 231.1407859 Lipids and lipid-like molecules Forward 0.010033971 0.014750196 2.095991059 0.002844627 1 0.680260196 −0.55584142 384 LysoPC(17 : 0) 0.611195 214.164 510.3549507 Lipids and lipid-like molecules Forward 0.772031639 1.046868823 1.889934534 0.045513658 1 0.73746741 −0.4393488 410 Acetyl-N-formyl-5-methoxykynurenamine 0.577916 24.7427 265.1210007 Organic oxygen compounds Forward 0.010452578 0.006475994 2.18949614 9.71037E−05 1 1.614049998 0.690685269 430 Cysteinyl-serine 0.560691 25.0757 209.0581161 Organic acids and derivatives Forward 0.542806005 0.285681699 1.941743744 0.041010554 1 1.900037726 0.926028064 435 L-octanoylcarnitine 0.556023 224.21 288.2159451 Lipids and lipid-like molecules Forward 0.064410974 0.089677252 2.106970841 0.002284565 1 0.718253205 −0.47743557 442 S-methylmethionine 0.553207 336.697 164.0731609 Forward 0.032573318 0.044869274 1.846945723 0.032907818 1 0.725960445 −0.462037152 471 4-Aminohippuric acid 0.488799 315.061 184.0895643 Benzenoids Forward 0.009328513 0.023072876 1.911670897 0.010251036 1 0.404306452 −1.306478867 477 PE(16 : 0/18 : 3(9Z,12Z,15Z)) 0.471196 164.6285 714.5059277 Lipids and lipid-like molecules Forward 0.043175276 0.02733873 1.838157839 0.032662642 1 1.579271456 0.659259173 ID The unique data number of the substance in this qualitative analysis MS2 name The substance name obtained by qualitative matching analysis of secondary mass spectrometry MS2 score The score of the second-level match, with the value [0, 1] rt Chromatographic retention time of the substance mz Material characteristics mass charge ratio of ions SuperClass Classification information of the substance in the HMDB database Type The matching mode includes MS2 forward/reverse matching (MS2 forward/reverse), first-order average molecular weight/single isotope molecular weight matching and no matching MEAN OO The mean of the relative quantitative value of the substance in one of the experimental groups within the group comparison MEAN XX The mean of the relative quantitative value of the substance in the other experimental group within the group comparison VIP The substance in the group was compared to the OPLS-DA model obtained by the variable projection significance The p -value obtained by the t -test of this substance in the group comparison, p -value = probabilityof hypothesis being correct but rejected = number of negative results/total number of results, is a test probability against the sample data Q-value The hypothesis test statistic (p -value) is the result after the correction of multiple hypothesis test. Q value = the probability of being rejected but correct = the number of false-positive results/thenumber of presumed positive results. It is a test probability of the inference obtained from statistical test and the re-statistics of p -value FOLD CHANGE The substance in this group was compared with the multiple relationship between the two groups of experiments LOG_FOLDCHANGE FOLD CHANGE takes the logarithm base 2
