annotate test-data/outJson_test3.tabular @ 1:52798007c6b2 draft default tip

Master branch Updating - - Fxx

$VAR1 = [
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '36',
              '974',
              ' L-2-Aminobutyric acid (L-?-Aminobutyric acid)  [M+H-CH2O2]+',
              '',
              'C3 H8 N',
              '58.06513',
              '20.4',
              '1.25',
              '58.06501',
              '-2.067'
            ],
            [
              '37',
              '671',
              '2-Aminoisobutyric acid (2-Methylalanine)   [M+H-CH2O2]+',
              '',
              'C3 H8 N',
              '58.06513',
              '8.94',
              '1.27',
              '58.06539',
              '4.478'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '4',
              '30',
              'Valine [M+H-CH2O2]+',
              '',
              'C4 H10 N',
              '72.0807759',
              '10.88',
              '1.33',
              '72.08085',
              '1.028'
            ],
            [
              '3',
              '82',
              'Putrescine frag [M+H-NH3]+',
              '',
              'C4 H10 N',
              '72.08078',
              '7.02',
              '1',
              '72.08067',
              '-1.526'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '7',
              '19',
              'Glycine',
              'C2H5O2N',
              'C2H6O2N',
              '76.03931',
              '',
              '1.12',
              '76.03942',
              '1.447'
            ],
            [
              '22',
              '308',
              'N-Acetylglycine ',
              '',
              'C2 H6 O2 N',
              '76.03931',
              '73.12',
              '1.53',
              '76.03937',
              '0.789'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '48',
              '728',
              'N6-Acetyl-L-lysine M+H-C3H7O3N]+',
              '',
              'C5 H10 N',
              '84.0807759',
              '15.87',
              '1.33',
              '84.08085',
              '0.881'
            ]
          ],
          [
            $VAR1->[41][0]
          ],
          [],
          [
            [
              '2',
              '25',
              'Isoleucine frag [M+H-CH2O2]+',
              '',
              'C5 H12 N',
              '86.096426',
              '31.61',
              '1.97',
              '86.0965',
              '0.86'
            ],
            [
              '2',
              '25',
              'Isoleucine frag [M+H-CH2O2]+',
              '',
              'C5 H12 N',
              '86.096426',
              '30.89',
              '3.27',
              '86.0965',
              '0.86'
            ],
            [
              '4',
              '34',
              'Leucine [M+H-CH2O2]+',
              '',
              'C5 H12 N',
              '86.096426',
              '22.6',
              '3.59',
              '86.09645',
              '0.279'
            ],
            [
              '6',
              '78',
              'Cadaverin frag [M+H-NH3]+',
              '',
              'C5 H12 N',
              '86.096426',
              '100',
              '1.03',
              '86.09647',
              '0.511'
            ],
            [
              '41',
              '1003',
              'L-Norleucine [M+H-CH2O2]+',
              '',
              'C5 H12 N',
              '86.09643',
              '35.28',
              '3.57',
              '86.09653',
              '1.161'
            ]
          ],
          [
            $VAR1->[44][0],
            $VAR1->[44][1],
            $VAR1->[44][2],
            $VAR1->[44][3],
            $VAR1->[44][4]
          ],
          [
            $VAR1->[44][0],
            $VAR1->[44][3]
          ],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '32',
              '1033',
              '3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C3 H5 O3 N]+',
              '',
              'C7 H7',
              '91.05423',
              '36.18',
              '9.37',
              '91.05429',
              '0.659'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '2',
              '88',
              '?-aminobutyric acid ',
              'C4H9NO2',
              'C4 H10 O2 N',
              '104.07061',
              '100',
              '1.16',
              '104.07067',
              '0.577'
            ],
            [
              '32',
              '487',
              'DL-3-Aminoisobutyric acid',
              'C4H9NO2',
              'C4H10NO2',
              '104.07061',
              '100',
              '1.24',
              '104.07046',
              '-1.441'
            ],
            [
              '34',
              '727',
              'N,N-Dimethylglycine',
              'C4H9NO2',
              'C4H10NO2',
              '104.07061',
              '',
              '1.26',
              '104.07074',
              '1.249'
            ],
            [
              '36',
              '974',
              ' L-2-Aminobutyric acid (L-?-Aminobutyric acid)',
              'C4H9NO2',
              'C4H10NO2',
              '104.07061',
              '100',
              '1.25',
              '104.07075',
              '1.345'
            ],
            [
              '37',
              '671',
              '2-Aminoisobutyric acid (2-Methylalanine)   ',
              'C4H9NO2',
              'C4H10NO2',
              '104.07061',
              '100',
              '1.27',
              '104.07071',
              '0.961'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '56',
              '596',
              'p-Benzoquinone',
              'C6H4O2',
              'C6H5O2',
              '109.02841',
              '',
              '1.3',
              '109.0286',
              '1.743'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '36',
              '997',
              'Creatinine',
              'C4H7N3O',
              'C4H8N3O',
              '114.06619',
              '',
              '1.2',
              '114.06601',
              '-1.578'
            ]
          ],
          [],
          [],
          [],
          [
            [
              '13',
              '136',
              '5-Hydroxylysine  [M+H-CH5ON]+',
              '',
              'C5 H10 O2 N',
              '116.070605',
              '41.29',
              '1.06',
              '116.07072',
              '0.991'
            ],
            [
              '7',
              '21',
              'Proline',
              'C5H9NO2',
              'C5H10NO2',
              '116.07061',
              '',
              '1.29',
              '116.07059',
              '-0.172'
            ]
          ],
          [],
          [],
          [],
          [
            [
              '6',
              '31',
              'Threonine',
              'C4H9NO3',
              'C4H10NO3',
              '120.06552',
              '100',
              '1.19',
              '120.06566',
              '1.166'
            ],
            [
              '9',
              '20',
              'L-Homoserine',
              'C4H9NO3',
              'C4H10NO3',
              '120.06552',
              '100',
              '1.15',
              '120.06561',
              '0.75'
            ],
            [
              '42',
              '471',
              'D-allo-Threonine',
              'C4H9NO3',
              'C4H10NO3',
              '120.06552',
              '100',
              '1.2',
              '120.06563',
              '0.916'
            ]
          ],
          [
            [
              '8',
              '27',
              'Phenylalanine  [M+H-CH2O2]+',
              '',
              'C8 H10 N',
              '120.080776',
              '100',
              '6.48',
              '120.08076',
              '-0.133'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '49',
              '1107',
              'N-acetyl-DL-tryptophan [M+H-C4H7O3N]+',
              '',
              'C9 H8 N',
              '130.065126',
              '21.36',
              '9.48',
              '130.0652',
              '0.569'
            ]
          ],
          [
            [
              '25',
              '694',
              'Creatine',
              'C4H9N3O2',
              'C4H10N3O2',
              '132.07676',
              '',
              '1.29',
              '132.07661',
              '-1.136'
            ],
            [
              '32',
              '665',
              '(-)-Nicotine [M+H-CH5N]+',
              '',
              'C9 H10 N',
              '132.08078',
              '33.12',
              '1.31',
              '132.08061',
              '-1.287'
            ],
            [
              '36',
              '910',
              '(+-)-Nicotine   [M+H-CH5N]+',
              '',
              'C9 H10 N',
              '132.08078',
              '32.03',
              '1.32',
              '132.0807',
              '-0.606'
            ]
          ],
          [
            [
              '33',
              '993',
              '6-Aminocaproic acid',
              'C6H13NO2',
              'C6H14NO2',
              '132.10191',
              '',
              '1.38',
              '132.10187',
              '-0.303'
            ],
            [
              '41',
              '1003',
              'L-Norleucine',
              'C6H12NO2',
              'C6H13NO2',
              '132.10191',
              '100',
              '3.57',
              '132.10199',
              '0.606'
            ],
            [
              '65',
              '817',
              'Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+',
              '',
              'C6 H14 O2 N',
              '132.10191',
              '24.75',
              '1.17',
              '132.10194',
              '0.227'
            ],
            [
              '2',
              '25',
              'Isoleucine',
              'C6H13NO2',
              'C6 H14 O2 N',
              '132.10192',
              '100',
              '1.97',
              '132.10193',
              '0.076'
            ],
            [
              '2',
              '25',
              'Isoleucine',
              'C6H13NO2',
              'C6 H14 O2 N',
              '132.10192',
              '100',
              '3.27',
              '132.10193',
              '0.076'
            ],
            [
              '4',
              '34',
              'Leucine',
              'C6H13NO2',
              'C6H14NO2',
              '132.10192',
              '100',
              '3.59',
              '132.10201',
              '0.681'
            ]
          ],
          [
            $VAR1->[96][0],
            $VAR1->[96][1],
            $VAR1->[96][2],
            $VAR1->[96][3],
            $VAR1->[96][4],
            $VAR1->[96][5]
          ],
          [
            $VAR1->[96][0],
            $VAR1->[96][2],
            $VAR1->[96][3]
          ],
          [],
          [
            [
              '13',
              '136',
              '5-Hydroxylysine [M+H-CH2O]+',
              '',
              'C5 H13 O2 N2',
              '133.09714',
              '100',
              '1.06',
              '133.09714',
              '0'
            ],
            [
              '13',
              '163',
              'Ornithine',
              'C5H12N2O2',
              'C5H13N2O2',
              '133.097158',
              '',
              '1.06',
              '133.09714',
              '-0.135'
            ]
          ],
          [],
          [],
          [
            [
              '47',
              '1148',
              '5-Hydroxyindole',
              'C8H7NO',
              'C8H8NO',
              '134.06004',
              '',
              '8.66',
              '134.06',
              '-0.298'
            ],
            [
              '21',
              '297',
              '4-Hydroxyindole',
              'C8H7NO',
              'C8H8NO',
              '134.06008',
              '',
              '8.62',
              '134.06001',
              '-0.522'
            ]
          ],
          [],
          [],
          [],
          [
            [
              '7',
              '36',
              'Tyrosine [M+H-CH2O2]+',
              '',
              'C8 H10 O N',
              '136.075691',
              '18.19',
              '2.25',
              '136.07578',
              '0.654'
            ]
          ],
          [
            [
              '6',
              '54',
              'Inosine frag [M+H-C5H8O4]+',
              '',
              'C5 H5 O N4',
              '137.045787',
              '100',
              '6.18',
              '137.04576',
              '-0.197'
            ]
          ],
          [],
          [
            [
              '28',
              '748',
              'Trigonelline',
              'C7H7NO2',
              'C7H8NO2',
              '138.05496',
              '',
              '1.31',
              '138.0548',
              '-1.159'
            ],
            [
              '36',
              '988',
              '2-Pyridylacetic acid',
              'C7H7NO2',
              'C7H8NO2',
              '138.05496',
              '',
              '1.32',
              '138.05482',
              '-1.014'
            ],
            [
              '38',
              '1009',
              '4-Pyridylacetic acid',
              'C7H7NO2',
              'C7H8NO2',
              '138.05496',
              '100',
              '1.3',
              '138.05482',
              '-1.014'
            ],
            [
              '39',
              '1012',
              '3-Pyridylacetic acid',
              'C7H7NO2',
              'C7H8NO2',
              '138.05496',
              '',
              '1.36',
              '138.05495',
              '-0.072'
            ],
            [
              '40',
              '979',
              '3,5-Dihydroxy-phenylglycine [M+H-CH2O2]+',
              '',
              'C7 H8 O2 N',
              '138.055',
              '8.3',
              '1.24',
              '138.05499',
              '-0.072'
            ]
          ],
          [],
          [],
          [],
          [
            [
              '40',
              '1011',
              '1-Aminocyclohexanecarboxylic acid',
              'C7H13NO2',
              'C7H14NO2',
              '144.1019',
              '100',
              '3.01',
              '144.10201',
              '0.763'
            ],
            [
              '47',
              '1110',
              'Stachydrine',
              'C7H13NO2',
              'C7H14NO2',
              '144.10191',
              '',
              '1.34',
              '144.10171',
              '-1.388'
            ]
          ],
          [
            [
              '4',
              '113',
              'Alpha-D-Aminoadipic acid [M+H-NH3]+',
              '',
              'C6 H9 O4',
              '145.049535',
              '19.36',
              '1.28',
              '145.04964',
              '0.724'
            ]
          ],
          [
            [
              '4',
              '50',
              'L-Kynurenine[M+H-CH5NO2]+',
              '',
              'C9 H8 O N',
              '146.06004',
              '27.37',
              '6.21',
              '146.06007',
              '0.205'
            ],
            [
              '17',
              '239',
              '5-Hydroxyindoleacetic acid  [M+H-NH3]+',
              '',
              'C9 H8 O N',
              '146.06004',
              '100',
              '8.2',
              '146.06006',
              '0.137'
            ],
            [
              '57',
              '615',
              'Quinaldic acid  [M+HCO]+',
              '',
              'C9 H8 O N',
              '146.06004',
              '64.6',
              '7.87',
              '146.06007',
              '0.205'
            ],
            [
              '22',
              '318',
              'N-Acetyl-D-penicillamine [M+H-CH2O2]+',
              '',
              'C6 H12 O N S',
              '146.06341',
              '',
              '8.17',
              '146.06348',
              '0.479'
            ]
          ],
          [],
          [],
          [],
          [
            [
              '5',
              '23',
              'Lysine',
              'C6H14N2O2',
              'C6H15N2O2',
              '147.11281',
              '30.6',
              '1.07',
              '147.11275',
              '-0.408'
            ]
          ],
          [
            [
              '3',
              '128',
              'D-Glutamate ',
              'C5H9NO4',
              'C5H10NO4',
              '148.06044',
              '100',
              '1.19',
              '148.06051',
              '0.473'
            ],
            [
              '37',
              '955',
              'N-Acetyl-DL-serine',
              'C5H9NO4',
              'C5H10NO4',
              '148.06044',
              '100',
              '1.42',
              '148.06045',
              '0.068'
            ],
            [
              '15',
              '222',
              'L-Glutamic acid',
              'C5H9NO4',
              'C5H10NO4',
              '148.06048',
              '100',
              '1.13',
              '148.06035',
              '-0.878'
            ],
            [
              '19',
              '270',
              'N-Methyl-D-aspartic acid (NMDA)',
              'C5H9NO4  ',
              'C5H10NO4  ',
              '148.06048',
              '',
              '1.18',
              '148.06035',
              '-0.878'
            ],
            [
              '26',
              '734',
              'O-Acetyl-L-serine',
              'C5H9NO4',
              'C5H10NO4',
              '148.06048',
              '',
              '1.27',
              '148.06052',
              '0.27'
            ]
          ],
          [],
          [],
          [
            [
              '18',
              '255',
              'Pyridoxal [M+H-H2O]+',
              '',
              'C8 H8 O2 N',
              '150.054955',
              '100',
              '1.32',
              '150.05498',
              '0.167'
            ],
            [
              '44',
              '1130',
              '4-Carboxyphenylglycine [M+H-CH2O2]+',
              '',
              'C8 H8 O2 N',
              '150.054955',
              '46.98',
              '1.35',
              '150.05492',
              '-0.233'
            ],
            [
              '8',
              '28',
              'Methionine',
              'C5H11NO2S',
              'C5H12NO2S',
              '150.05833',
              '100',
              '1.68',
              '150.05824',
              '-0.6'
            ],
            [
              '45',
              '1095',
              'S-ethyl-L-cysteine',
              'C5H11NO2S',
              'C5H12NO2S',
              '150.05833',
              '23.61',
              '1.81',
              '150.05835',
              '0.133'
            ]
          ],
          [
            [
              '40',
              '1029',
              '4-Hydroxy-D-phenylglycine [M+H-NH3]+',
              '',
              'C8 H7 O3',
              '151.039',
              '100',
              '1.24',
              '151.03899',
              '-0.066'
            ],
            [
              '40',
              '979',
              '3,5-Dihydroxy-phenylglycine  [M+H-NH3O]+',
              '',
              'C8 H7 O3',
              '151.039',
              '100',
              '1.24',
              '151.03896',
              '-0.265'
            ]
          ],
          [],
          [],
          [
            [
              '40',
              '982',
              '2-Phenylglycine',
              'C8H9NO2',
              'C8H10NO2',
              '152.0706',
              '100',
              '1.65',
              '152.07057',
              '-0.197'
            ],
            [
              '17',
              '232',
              'Pyridoxine [M+H-H2O]+',
              '',
              'C8 H10 O2 N',
              '152.070605',
              '43.22',
              '1.42',
              '152.07068',
              '0.493'
            ],
            [
              '22',
              '268',
              '3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+',
              '',
              'C8 H10 O2 N',
              '152.07061',
              '32.12',
              '1.71',
              '152.07066',
              '0.329'
            ],
            [
              '22',
              '268',
              '3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+',
              '',
              'C8 H10 O2 N',
              '152.07061',
              '30.02',
              '2.59',
              '152.07066',
              '0.329'
            ]
          ],
          [],
          [],
          [],
          [],
          [
            [
              '5',
              '22',
              'Histidine',
              'C6H9N3O2',
              'C6 H10 O2 N3',
              '156.07675',
              '100',
              '1.1',
              '156.07672',
              '-0.192'
            ]
          ],
          [],
          [],
          [],
          [],
          [
            [
              '8',
              '91',
              'L-Citrulline  [M+H-NH3]+',
              '',
              'C6 H11 O3 N2',
              '159.076419',
              '55.46',
              '1.21',
              '159.07642',
              '0.006'
            ]
          ],
          [
            [
              '20',
              '289',
              'DL-Tryptophan [M+H-CH2O2]+',
              '',
              'C10 H11 N2',
              '159.091675',
              '3.32',
              '7.49',
              '159.09164',
              '-0.22'
            ],
            [
              '49',
              '1107',
              'N-acetyl-DL-tryptophan [M+H-C3H4O3]+',
              '',
              'C10 H11 N2',
              '159.091675',
              '33.7',
              '9.48',
              '159.09166',
              '-0.094'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '7',
              '36',
              'Tyrosine [M+H-NH3]+',
              '',
              'C9H9O3',
              '165.054621',
              '12.29',
              '2.25',
              '165.05473',
              '0.66'
            ],
            [
              '45',
              '1126',
              '3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+',
              '',
              'C9 H9 O3',
              '165.054621',
              '100',
              '1.22',
              '165.05458',
              '-0.248'
            ]
          ],
          [
            $VAR1->[145][0],
            $VAR1->[145][1]
          ],
          [],
          [],
          [
            [
              '8',
              '27',
              'Phenylalanine',
              'C9H11NO2',
              'C9H12NO2',
              '166.08626',
              '95.63',
              '6.48',
              '166.08611',
              '-0.903'
            ]
          ],
          [
            [
              '13',
              '165',
              'Epinephrine (Adrenaline) [M+H-H2O]+',
              '',
              'C9 H12 O2 N',
              '166.086255',
              '100',
              '1.36',
              '166.08624',
              '-0.09'
            ],
            [
              '14',
              '190',
              'DL-normetanephrine [M+H-H2O]+',
              '',
              'C9 H12 O2 N',
              '166.086255',
              '100',
              '1.35',
              '166.08618',
              '-0.452'
            ]
          ],
          [],
          [],
          [],
          [
            [
              '19',
              '274',
              'Uric acid',
              'C5H4N4O3',
              'C5H5N4O3',
              '169.03558',
              '',
              '1.84',
              '169.03543',
              '-0.887'
            ],
            [
              '19',
              '274',
              'Uric acid',
              'C5H4N4O3',
              'C5H5N4O3',
              '169.03558',
              '',
              '3.08',
              '169.03564',
              '0.355'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '21',
              '295',
              'Azelaic acid [M+H-H2O]+',
              '',
              'C9 H15 O3',
              '171.101571',
              '100',
              '9.82',
              '171.10144',
              '-0.766'
            ]
          ],
          [
            $VAR1->[160][0]
          ],
          [
            [
              '30',
              '1030',
              'Dimethyl suberate [M+H-CH4O]+',
              '',
              'C9 H15 O3',
              '171.1016',
              '46.98',
              '12.65',
              '171.10152',
              '-0.468'
            ]
          ],
          [],
          [],
          [
            [
              '49',
              '1147',
              'Indoxyl acetate',
              'C10H9NO2',
              'C10H10NO2',
              '176.07061',
              '',
              '8.76',
              '176.07053',
              '-0.454'
            ]
          ],
          [
            [
              '8',
              '91',
              'L-Citrulline',
              'C6H13N3O3',
              'C6H14N3O3',
              '176.10297',
              '100',
              '1.21',
              '176.10297',
              '0'
            ]
          ],
          [
            [
              '51',
              '425',
              'Allantoic acid',
              'C4H8N4O4',
              'C4H9N4O4',
              '177.06183',
              '',
              '1.22',
              '177.0618',
              '-0.169'
            ]
          ],
          [],
          [],
          [],
          [
            [
              '2',
              '117',
              'Hippuric acid',
              'C9H9NO3',
              'C9H10NO3',
              '180.06552',
              '1.66',
              '8.34',
              '180.06551',
              '-0.056'
            ],
            [
              '45',
              '1127',
              '3-succinoylpyridine',
              'C9H9NO3',
              'C9H10NO3',
              '180.06552',
              '',
              '7.01',
              '180.06538',
              '-0.777'
            ]
          ],
          [],
          [
            [
              '40',
              '981',
              'Theophylline',
              'C7H8N4O2',
              'C7H9N4O2',
              '181.072',
              '',
              '7.44',
              '181.07192',
              '-0.442'
            ],
            [
              '27',
              '358',
              'paraxanthine',
              'C7H8N4O2',
              'C7H9N4O2',
              '181.07201',
              '',
              '7.46',
              '181.07187',
              '-0.773'
            ],
            [
              '39',
              '1004',
              'Theobromine',
              'C7H8N4O2',
              'C7H9N4O2',
              '181.07201',
              '',
              '7.03',
              '181.07195',
              '-0.331'
            ]
          ],
          [
            [
              '63',
              '783',
              '4-Phenoxybutyric acid',
              'C10H11O3 ',
              'C10H12O3 ',
              '181.08592',
              '8.21',
              '11.41',
              '181.0858',
              '-0.663'
            ]
          ],
          [],
          [
            [
              '7',
              '36',
              'Tyrosine',
              'C9H11NO3',
              'C9H12NO3',
              '182.08117',
              '100',
              '2.25',
              '182.08138',
              '1.153'
            ],
            [
              '43',
              '1050',
              'L-Threo-3-Phenylserine (DL-3-Phenylserine)',
              'C9H11NO3',
              'C9H12NO3',
              '182.08117',
              '100',
              '3.37',
              '182.08139',
              '1.208'
            ],
            [
              '45',
              '1126',
              '3-Amino-3-(4-hydroxyphenyl)propanoic',
              'C9H11NO3',
              'C9H12NO3',
              '182.08117',
              '2.26',
              '1.22',
              '182.08122',
              '0.275'
            ]
          ],
          [
            $VAR1->[176][0],
            $VAR1->[176][2]
          ],
          [],
          [
            [
              '41',
              '978',
              'D-Mannitol',
              'C6H14O6',
              'C6H15O6',
              '183.08632',
              '100',
              '1.19',
              '183.08643',
              '0.601'
            ],
            [
              '69',
              '1187',
              'Dulcitol',
              'C6H16O6',
              'C6H15O6',
              '183.08632',
              '52.02',
              '1.21',
              '183.08638',
              '0.328'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '16',
              '221',
              'Indolelactic acid [M+H-H2O]+',
              '',
              'C11 H10 O2 N',
              '188.070605',
              '19.5',
              '9.51',
              '188.07085',
              '1.303'
            ],
            [
              '20',
              '289',
              'DL-Tryptophan [M+H-NH3]+',
              '',
              'C11 H10 O2 N',
              '188.070605',
              '100',
              '7.49',
              '188.07054',
              '-0.346'
            ],
            [
              '49',
              '1107',
              'N-acetyl-DL-tryptophan [M+H-C2H2O-NH3]+',
              '',
              'C11 H10 O2 N',
              '188.070605',
              '39.39',
              '9.48',
              '188.07062',
              '0.08'
            ],
            [
              '22',
              '292',
              'L-Tryptophan  [M+H-NH3]+',
              '',
              'C11 H10 O2 N',
              '188.07061',
              '100',
              '7.37',
              '188.07048',
              '-0.691'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '4',
              '50',
              'L-Kynurenine [M+H-NH3]+',
              '',
              'C10 H10 O3 N',
              '192.06552',
              '28.91',
              '6.21',
              '192.06544',
              '-0.417'
            ],
            [
              '36',
              '904',
              'N-Acetyl-L-methionine',
              'C7H13NO3S',
              'C7H14NO3S',
              '192.0689',
              '100',
              '7.72',
              '192.06901',
              '0.573'
            ]
          ],
          [
            [
              '38',
              '884',
              'Caffeine',
              'C8H10N4O2',
              'C8H11N4O2',
              '195.08766',
              '',
              '8.04',
              '195.08781',
              '0.769'
            ]
          ],
          [],
          [
            [
              '27',
              '472',
              'd-Desthiobiotin  [M+H-H2O]+',
              '',
              'C10 H17 O2 N2',
              '197.12845',
              '60.91',
              '8.87',
              '197.12856',
              '0.558'
            ]
          ],
          [],
          [],
          [],
          [],
          [
            [
              '9',
              '76',
              'Myo-inositol [M+Na]+',
              '',
              'C6 H12 O6 Na',
              '203.052609',
              '100',
              '1.16',
              '203.05275',
              '0.694'
            ],
            [
              '2',
              '112',
              'D-Mannose [M+Na]+',
              '',
              'C6H12O6Na',
              '203.05261',
              '',
              '1.19',
              '203.0529',
              '1.428'
            ],
            [
              '67',
              '1180',
              'L-(-)-Sorbose',
              '',
              'C6 H12 O6 Na',
              '203.05261',
              '',
              '1.19',
              '203.05276',
              '0.739'
            ]
          ],
          [],
          [],
          [],
          [],
          [
            [
              '49',
              '1107',
              'N-acetyl-DL-tryptophan [M+H-C2H2O]+',
              '',
              'C11 H13 O2 N2',
              '205.097154',
              '7.1',
              '9.48',
              '205.09711',
              '-0.215'
            ],
            [
              '20',
              '289',
              'DL-Tryptophan',
              'C11H12N2O2',
              'C11H13N2O2',
              '205.09716',
              '52.79',
              '7.49',
              '205.09709',
              '-0.341'
            ],
            [
              '22',
              '292',
              'L-Tryptophan ',
              'C11H12N2O2',
              'C11H13N2O2',
              '205.09716',
              '78.24',
              '7.37',
              '205.0973',
              '0.683'
            ]
          ],
          [],
          [],
          [],
          [],
          [
            [
              '4',
              '50',
              'L-Kynurenine',
              'C10H12N2O3',
              'C10H13N2O3',
              '209.09207',
              '100',
              '6.21',
              '209.09215',
              '0.383'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '7',
              '62',
              'Biotin frag [M+H-H2O]+',
              '',
              'C10 H15 O2 N2 S',
              '227.084875',
              '78.9',
              '8.45',
              '227.08492',
              '0.198'
            ]
          ],
          [],
          [],
          [],
          [
            [
              '67',
              '1190',
              '9,12-dioxo-dodecanoic acid',
              'C12H22O4',
              'C12H21O4',
              '229.14343',
              '5.72',
              '11.6',
              '229.14334',
              '-0.393'
            ]
          ],
          [],
          [],
          [
            [
              '29',
              '541',
              'Ergothioneine',
              'C9H15N3O2S',
              'C9H16N3O2S',
              '230.09578',
              '100',
              '1.35',
              '230.09591',
              '0.565'
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          ],
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          [
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              '44',
              '1134',
              '(R)-Butyryl carnitine ',
              'C11H21NO4',
              'C11H22NO4',
              '232.15434',
              '',
              '7.03',
              '232.15438',
              '0.172'
            ]
          ],
          [],
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          [],
          [],
          [],
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          [],
          [],
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          [],
          [
            [
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              '1037',
              'Ala-Tyr (alanyltyrosine)',
              'C12H16N2O4',
              'C12H17N2O4',
              '253.11829',
              '',
              '6.15',
              '253.11848',
              '0.751'
            ],
            [
              '39',
              '1042',
              'Tyr-Ala (tyrosylalanine)',
              'C12H16N2O4',
              'C12H17N2O4',
              '253.11829',
              '100',
              '5.71',
              '253.11848',
              '0.751'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '39',
              '1038',
              'Hexanoylcarnitine',
              'C13H25NO4',
              'C13H24NO4',
              '260.18564',
              '',
              '8.73',
              '260.18579',
              '0.577'
            ]
          ],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [],
          [
            [
              '48',
              '1122',
              'Phenylacetyl-L-glutamine',
              'C13H16N2O4',
              'C13H17N2O4',
              '265.11827',
              '',
              '8.27',
              '265.11844',
              '0.641'
            ],
            [
              '30',
              '413',
              'Acetyl-N-formyl-5-methoxykynurenamine',
              'C13H15N2O4',
              'C13H16N2O4',
              '265.1183',
              '89.71',
              '9.16',
              '265.11831',
              '0.038'
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          ],
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          [],
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          [
            [
              '6',
              '54',
              'Inosine',
              'C10H12N4O5',
              'C10H13N4O5',
              '269.08806',
              '7.95',
              '6.18',
              '269.08823',
              '0.632'
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          [],
          [
            [
              '66',
              '1160',
              'Asp-Phe',
              'C13H16N2O5',
              'C13H17N2O5',
              '281.1132',
              '100',
              '7.48',
              '281.11279',
              '-1.458'
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          [],
          [
            [
              '60',
              '680',
              '6Beta-Hydroxytestosterone  [M+H-H2O]+',
              '',
              'C19 H27 O2',
              '287.20056',
              '6.99',
              '10.41',
              '287.20065',
              '0.313'
            ],
            [
              '62',
              '764',
              '7?-Hydroxytestosterone [M+H-H2O]+',
              '',
              'C19 H27 O2',
              '287.20056',
              '4.45',
              '10.25',
              '287.20071',
              '0.522'
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          ],
          [],
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          [
            [
              '44',
              '1118',
              'Octanoylcarnitine',
              'C15H29NO4',
              'C15H30NO4',
              '288.21694',
              '',
              '10.18',
              '288.21661',
              '-1.145'
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          ],
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          [
            [
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              '406',
              '5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-2(H2O)]+',
              '',
              'C21 H31 O2',
              '315.23186',
              '100',
              '12.8',
              '315.23166',
              '-0.634'
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          ],
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          [
            [
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              '1056',
              'Decanoylcarnitine',
              'C17H33NO4',
              'C17H34NO4',
              '316.24824',
              '',
              '11.22',
              '316.24774',
              '-1.581'
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          [
            [
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              '159',
              'Melibiose',
              'C12H22O11',
              'C12H23O11',
              '343.123495',
              '0.43',
              '1.21',
              '343.12287',
              '-1.822'
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          [
            [
              '58',
              '627',
              'Sphingosine 1-phosphate ',
              'C18H38NO5P',
              'C18H39NO5P',
              '380.25604',
              '100',
              '13.58',
              '380.25595',
              '-0.237'
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