ACCESSION: MSBNK-Eawag-EQ326507
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-9400000000-26d4739286bef040b4f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.93
55.0179 C3H3O+ 1 55.0178 0.71
61.0073 C5H+ 1 61.0073 1.04
62.0151 C5H2+ 1 62.0151 -0.02
63.023 C5H3+ 1 63.0229 0.53
64.0307 C5H4+ 1 64.0308 -0.96
65.0386 C5H5+ 1 65.0386 0.36
66.0102 C4H2O+ 1 66.01 2.63
66.0464 C5H6+ 1 66.0464 -0.02
67.0179 C4H3O+ 1 67.0178 0.28
67.9893 C3O2+ 1 67.9893 0.58
68.0256 C4H4O+ 1 68.0257 -0.68
68.9971 C3HO2+ 1 68.9971 0.21
69.0335 C4H5O+ 1 69.0335 0.27
71.0128 C3H3O2+ 1 71.0128 0.9
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.22
77.0386 C6H5+ 1 77.0386 -0.22
78.0464 C6H6+ 1 78.0464 0.11
79.0178 C5H3O+ 1 79.0178 0.11
79.0542 C6H7+ 1 79.0542 -0.08
81.0335 C5H5O+ 1 81.0335 0.48
83.0128 C4H3O2+ 1 83.0128 0.05
85.0285 C4H5O2+ 1 85.0284 0.64
89.0386 C7H5+ 1 89.0386 0.49
90.0101 C6H2O+ 1 90.01 1.27
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.59
92.0257 C6H4O+ 1 92.0257 0.8
92.9972 C5HO2+ 1 92.9971 0.58
93.0336 C6H5O+ 1 93.0335 0.74
94.0414 C6H6O+ 1 94.0413 0.78
95.0128 C5H3O2+ 1 95.0128 0.68
95.0492 C6H7O+ 1 95.0491 0.62
96.0207 C5H4O2+ 1 96.0206 1.14
97.0285 C5H5O2+ 1 97.0284 0.66
101.0386 C8H5+ 1 101.0386 -0.26
102.0465 C8H6+ 1 102.0464 0.96
103.0543 C8H7+ 1 103.0542 0.52
105.0336 C7H5O+ 1 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 0.13
106.0414 C7H6O+ 1 106.0413 1.07
107.0492 C7H7O+ 1 107.0491 0.36
108.0207 C6H4O2+ 1 108.0206 1.1
109.0285 C6H5O2+ 1 109.0284 0.68
111.0077 C5H3O3+ 1 111.0077 0.45
111.044 C6H7O2+ 1 111.0441 -0.05
113.0386 C9H5+ 1 113.0386 0.56
115.0543 C9H7+ 1 115.0542 0.72
116.0621 C9H8+ 1 116.0621 0.59
117.0335 C8H5O+ 1 117.0335 -0.35
117.07 C9H9+ 1 117.0699 0.97
118.0413 C8H6O+ 1 118.0413 -0.14
119.0492 C8H7O+ 1 119.0491 0.24
121.0285 C7H5O2+ 1 121.0284 0.37
121.0398 C6H5N2O+ 1 121.0396 1.16
124.0156 C6H4O3+ 1 124.0155 0.76
125.0389 C10H5+ 1 125.0386 2.35
126.0312 C6H6O3+ 1 126.0311 0.83
126.0465 C10H6+ 1 126.0464 0.46
127.0543 C10H7+ 1 127.0542 0.42
128.0621 C10H8+ 1 128.0621 0.38
129.0337 C9H5O+ 1 129.0335 1.46
129.0448 C8H5N2+ 1 129.0447 0.74
129.07 C10H9+ 1 129.0699 0.88
130.0415 C9H6O+ 1 130.0413 1.49
131.0492 C9H7O+ 1 131.0491 0.75
132.0571 C9H8O+ 1 132.057 0.94
134.0364 C8H6O2+ 1 134.0362 1.26
135.0441 C8H7O2+ 1 135.0441 0.1
137.0235 C7H5O3+ 1 137.0233 1.46
139.0543 C11H7+ 1 139.0542 0.6
140.0621 C11H8+ 1 140.0621 0.06
141.0699 C11H9+ 1 141.0699 0.31
142.0413 C10H6O+ 1 142.0413 -0.04
143.0491 C10H7O+ 1 143.0491 -0.22
144.0571 C10H8O+ 1 144.057 0.58
145.0284 C9H5O2+ 1 145.0284 0.3
145.0649 C10H9O+ 1 145.0648 0.82
147.0441 C9H7O2+ 1 147.0441 0.03
149.0234 C8H5O3+ 1 149.0233 0.6
150.0312 C8H6O3+ 1 150.0311 0.63
150.0465 C12H6+ 1 150.0464 0.52
151.0544 C12H7+ 1 151.0542 1.02
152.0621 C12H8+ 1 152.0621 0.45
153.0183 C7H5O4+ 1 153.0182 0.49
155.0493 C11H7O+ 1 155.0491 0.77
155.0603 C10H7N2+ 1 155.0604 -0.22
157.065 C11H9O+ 1 157.0648 1.33
159.0441 C10H7O2+ 1 159.0441 0.28
163.0392 C9H7O3+ 1 163.039 1.65
167.0495 C12H7O+ 1 167.0491 1.85
168.0571 C12H8O+ 1 168.057 0.62
169.0649 C12H9O+ 1 169.0648 0.82
171.0442 C11H7O2+ 1 171.0441 0.55
179.0497 C13H7O+ 1 179.0491 2.9
179.0606 C12H7N2+ 1 179.0604 1.04
181.0652 C13H9O+ 1 181.0648 2.09
183.0443 C12H7O2+ 1 183.0441 1.5
184.0521 C12H8O2+ 1 184.0519 0.92
185.0599 C12H9O2+ 1 185.0597 0.83
187.0391 C11H7O3+ 1 187.039 0.43
195.0438 C13H7O2+ 1 195.0441 -1.52
197.0598 C13H9O2+ 1 197.0597 0.33
200.0469 C12H8O3+ 1 200.0468 0.57
213.0549 C13H9O3+ 1 213.0546 1.17
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
50.0151 647993.1 10
51.0229 463976.8 7
53.0022 1588663.9 25
53.0386 1783139.2 29
53.9975 245556.9 4
55.0179 2285640.2 37
61.0073 65435.2 1
62.0151 812801.6 13
63.023 3990542.5 65
64.0307 218963.2 3
65.0386 61047876 999
66.0102 68576.3 1
66.0464 395264.6 6
67.0179 4993197.5 81
67.9893 376153.6 6
68.0256 71868.3 1
68.9971 20674548 338
69.0335 4014806.5 65
71.0128 238620.2 3
74.0151 224962.5 3
75.0229 1881485.6 30
77.0386 1830186.1 29
78.0464 871778.2 14
79.0178 1675293.4 27
79.0542 1286436.2 21
81.0335 1965887.9 32
83.0128 644404.1 10
85.0285 140787.8 2
89.0386 4452165 72
90.0101 147530.8 2
90.0465 532052.3 8
91.0543 42204512 690
92.0257 138228.6 2
92.9972 158731 2
93.0336 169219.6 2
94.0414 448192.7 7
95.0128 568994.8 9
95.0492 4592930 75
96.0207 75790.5 1
97.0285 1276298.9 20
101.0386 314177.1 5
102.0465 909758.3 14
103.0543 3177799.5 52
105.0336 1286883.2 21
105.0448 2207410 36
105.0699 255059.9 4
106.0414 237355.1 3
107.0492 3647250.5 59
108.0207 453593.9 7
109.0285 186799.8 3
111.0077 329475.7 5
111.044 484311.9 7
113.0386 144387.9 2
115.0543 27903634 456
116.0621 1157968.8 18
117.0335 144594.5 2
117.07 519026.2 8
118.0413 1229048.9 20
119.0492 945135.8 15
121.0285 1695225.1 27
121.0398 483633.9 7
124.0156 303347.4 4
125.0389 145082.7 2
126.0312 217973.8 3
126.0465 1146873.9 18
127.0543 1528022.9 25
128.0621 2841958.5 46
129.0337 76754.7 1
129.0448 690427.4 11
129.07 422866.1 6
130.0415 63634 1
131.0492 1874686 30
132.0571 216524.9 3
134.0364 86876.8 1
135.0441 319494.2 5
137.0235 74105.5 1
139.0543 3767226.5 61
140.0621 1171383.6 19
141.0699 3618453.8 59
142.0413 78038.1 1
143.0491 226628.5 3
144.0571 1116296.2 18
145.0284 482155.4 7
145.0649 1114683.4 18
147.0441 371730.5 6
149.0234 222852.3 3
150.0312 214644.8 3
150.0465 1187307.6 19
151.0544 375839.5 6
152.0621 2420119 39
153.0183 3332061.2 54
155.0493 1312050.1 21
155.0603 1817029.9 29
157.065 442746.7 7
159.0441 157497.7 2
163.0392 268952.6 4
167.0495 75425.9 1
168.0571 2269555.5 37
169.0649 1673187.1 27
171.0442 471002.9 7
179.0497 243208.2 3
179.0606 429369.8 7
181.0652 62238.8 1
183.0443 65091.9 1
184.0521 78775.2 1
185.0599 232213.3 3
187.0391 73544.8 1
195.0438 76940 1
197.0598 813228.4 13
200.0469 149767.7 2
213.0549 209766.7 3
//
