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view 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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$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', 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