ACCESSION: MSBNK-Eawag-EQ326508
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3265
CH$NAME: Genistein
CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10O5
CH$EXACT_MASS: 270.05282
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: CAS
446-72-0
CH$LINK: CHEBI
28088
CH$LINK: KEGG
C06563
CH$LINK: LIPIDMAPS
LMPK12050218
CH$LINK: PUBCHEM
CID:5280961
CH$LINK: INCHIKEY
TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444448
CH$LINK: COMPTOX
DTXSID5022308
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-9300000000-6d84c4f68b9adbb0190f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.85
52.0307 C4H4+ 1 52.0308 -0.03
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.55
55.0179 C3H3O+ 1 55.0178 0.52
61.0073 C5H+ 1 61.0073 0.55
62.0151 C5H2+ 1 62.0151 0.3
63.023 C5H3+ 1 63.0229 0.53
64.0307 C5H4+ 1 64.0308 -0.02
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0178 C4H3O+ 1 67.0178 0.13
67.9893 C3O2+ 1 67.9893 0.43
68.0256 C4H4O+ 1 68.0257 -0.68
68.9971 C3HO2+ 1 68.9971 0.21
69.0335 C4H5O+ 1 69.0335 -0.02
71.0128 C3H3O2+ 1 71.0128 0.76
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.22
76.0307 C6H4+ 1 76.0308 -0.94
77.0386 C6H5+ 1 77.0386 -0.35
78.0103 C5H2O+ 1 78.01 3.77
78.0464 C6H6+ 1 78.0464 -0.28
79.0178 C5H3O+ 1 79.0178 -0.14
79.0542 C6H7+ 1 79.0542 0.3
81.0335 C5H5O+ 1 81.0335 0.11
83.0128 C4H3O2+ 1 83.0128 0.29
87.0229 C7H3+ 1 87.0229 -0.19
88.0308 C7H4+ 1 88.0308 0.89
89.0386 C7H5+ 1 89.0386 0.38
90.0101 C6H2O+ 1 90.01 1.04
90.0465 C7H6+ 1 90.0464 0.98
91.0179 C6H3O+ 1 91.0178 0.87
91.0543 C7H7+ 1 91.0542 0.59
92.0257 C6H4O+ 1 92.0257 0.69
92.9971 C5HO2+ 1 92.9971 0.15
94.0413 C6H6O+ 1 94.0413 -0.17
95.0492 C6H7O+ 1 95.0491 0.51
96.0207 C5H4O2+ 1 96.0206 1.24
97.0285 C5H5O2+ 1 97.0284 0.46
99.023 C8H3+ 1 99.0229 0.74
101.0386 C8H5+ 1 101.0386 0.33
102.0464 C8H6+ 1 102.0464 0.38
103.0543 C8H7+ 1 103.0542 0.42
105.0335 C7H5O+ 1 105.0335 0.46
105.0448 C6H5N2+ 1 105.0447 0.53
107.0492 C7H7O+ 1 107.0491 0.64
108.0205 C6H4O2+ 1 108.0206 -0.66
111.0441 C6H7O2+ 1 111.0441 0.58
113.0384 C9H5+ 1 113.0386 -1.12
114.0464 C9H6+ 1 114.0464 0.16
115.0543 C9H7+ 1 115.0542 0.55
116.0621 C9H8+ 1 116.0621 0.67
118.0414 C8H6O+ 1 118.0413 0.46
119.049 C8H7O+ 1 119.0491 -0.93
121.0283 C7H5O2+ 1 121.0284 -1.12
121.0397 C6H5N2O+ 1 121.0396 0.58
125.0387 C10H5+ 1 125.0386 0.83
126.0464 C10H6+ 1 126.0464 0.3
127.0543 C10H7+ 1 127.0542 0.66
128.0621 C10H8+ 1 128.0621 0.38
129.0448 C8H5N2+ 1 129.0447 0.58
129.0701 C10H9+ 1 129.0699 1.65
131.0493 C9H7O+ 1 131.0491 0.91
132.0571 C9H8O+ 1 132.057 1.24
138.0464 C11H6+ 1 138.0464 -0.3
139.0543 C11H7+ 1 139.0542 0.53
140.0621 C11H8+ 1 140.0621 0.06
141.07 C11H9+ 1 141.0699 0.52
142.0415 C10H6O+ 1 142.0413 1.58
143.0491 C10H7O+ 1 143.0491 -0.43
144.0571 C10H8O+ 1 144.057 0.65
145.0286 C9H5O2+ 1 145.0284 1.27
145.0649 C10H9O+ 1 145.0648 0.89
150.0465 C12H6+ 1 150.0464 0.39
151.0543 C12H7+ 1 151.0542 0.55
152.0621 C12H8+ 1 152.0621 0.05
153.0182 C7H5O4+ 1 153.0182 -0.29
155.0495 C11H7O+ 1 155.0491 2.18
155.0603 C10H7N2+ 1 155.0604 -0.55
157.0648 C11H9O+ 1 157.0648 -0.07
168.057 C12H8O+ 1 168.057 0.32
169.0648 C12H9O+ 1 169.0648 -0.19
171.0439 C11H7O2+ 1 171.0441 -0.68
179.0608 C12H7N2+ 1 179.0604 2.21
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
50.0151 1726299.2 36
51.023 1883323.5 39
52.0307 53099.8 1
53.0022 2385266.5 49
53.0386 1738588.1 36
53.9975 468118.9 9
55.0179 1567511.9 32
61.0073 365499.3 7
62.0151 2013059.1 42
63.023 6866310.5 143
64.0307 143771.6 3
65.0386 47728652 999
66.0464 330761.2 6
67.0178 2063120.2 43
67.9893 462839.7 9
68.0256 50270.2 1
68.9971 15494605 324
69.0335 1325883.9 27
71.0128 64972.3 1
74.0151 731075.1 15
75.0229 3752939.8 78
76.0307 329855 6
77.0386 2637991.5 55
78.0103 70476.4 1
78.0464 935733.3 19
79.0178 1081450.6 22
79.0542 517606.5 10
81.0335 893846.2 18
83.0128 59637.3 1
87.0229 315316.3 6
88.0308 48619.8 1
89.0386 7114494.5 148
90.0101 392434.9 8
90.0465 563005.4 11
91.0179 678816.6 14
91.0543 12092757 253
92.0257 62962.9 1
92.9971 146568.9 3
94.0413 228983.2 4
95.0492 4534884 94
96.0207 68201.9 1
97.0285 215504 4
99.023 282929.5 5
101.0386 172530.4 3
102.0464 1246385.8 26
103.0543 1097138 22
105.0335 730019 15
105.0448 2346753 49
107.0492 817473.8 17
108.0205 128354.9 2
111.0441 188112.6 3
113.0384 474879.9 9
114.0464 253073.7 5
115.0543 18192518 380
116.0621 406784.7 8
118.0414 677480.7 14
119.049 244014.9 5
121.0283 270772.2 5
121.0397 176885 3
125.0387 241315 5
126.0464 1484524.5 31
127.0543 700281.5 14
128.0621 1643828.5 34
129.0448 438014.3 9
129.0701 65065.6 1
131.0493 490135.6 10
132.0571 71312 1
138.0464 50843.9 1
139.0543 6193295 129
140.0621 345228.1 7
141.07 462147.2 9
142.0415 73176.7 1
143.0491 65643.7 1
144.0571 209127.4 4
145.0286 49949.8 1
145.0649 318743.9 6
150.0465 1290404.8 27
151.0543 191264.2 4
152.0621 1097761.4 22
153.0182 186906.9 3
155.0495 219864.6 4
155.0603 493118.7 10
157.0648 125352.2 2
168.057 564394.1 11
169.0648 558337.4 11
171.0439 61428.2 1
179.0608 233722 4
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