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

Master branch Updating - - Fxx
author fgiacomoni
date Thu, 24 Jan 2019 10:02:05 -0500
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/outJson_test3.tabular	Thu Jan 24 10:02:05 2019 -0500
@@ -0,0 +1,3289 @@
+$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'
+            ]
+          ],
+          [],
+          [],
+          [],
+          [
+            [
+              '44',
+              '1134',
+              '(R)-Butyryl carnitine ',
+              'C11H21NO4',
+              'C11H22NO4',
+              '232.15434',
+              '',
+              '7.03',
+              '232.15438',
+              '0.172'
+            ]
+          ],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [
+            [
+              '33',
+              '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'
+            ]
+          ],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [
+            [
+              '6',
+              '54',
+              'Inosine',
+              'C10H12N4O5',
+              'C10H13N4O5',
+              '269.08806',
+              '7.95',
+              '6.18',
+              '269.08823',
+              '0.632'
+            ]
+          ],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [
+            [
+              '66',
+              '1160',
+              'Asp-Phe',
+              'C13H16N2O5',
+              'C13H17N2O5',
+              '281.1132',
+              '100',
+              '7.48',
+              '281.11279',
+              '-1.458'
+            ]
+          ],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [],
+          [
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