ACCESSION: MSBNK-Eawag-EQ326555
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (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$CHROMATOGRAPHY: RETENTION_TIME 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 269.0453
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
MS$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: splash10-053r-3910000000-667af9dc5d8d490e2c6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0084 C5H- 1 61.0084 -0.39
62.0162 C5H2- 1 62.0162 -0.14
63.0241 C5H3- 1 63.024 0.58
63.9954 C4O- 1 63.9955 -0.36
65.0033 C4HO- 1 65.0033 0.49
67.019 C4H3O- 1 67.0189 0.77
68.9983 C3HO2- 1 68.9982 0.97
75.0241 C6H3- 1 75.024 0.88
77.0397 C6H5- 1 77.0397 0.86
79.0189 C5H3O- 1 79.0189 -0.74
83.0139 C4H3O2- 1 83.0139 0.45
89.0033 C6HO- 1 89.0033 0.24
89.0397 C7H5- 1 89.0397 0.18
91.019 C6H3O- 1 91.0189 0.13
92.9982 C5HO2- 1 92.9982 0.29
93.0345 C6H5O- 1 93.0346 -0.41
95.0139 C5H3O2- 1 95.0139 0.07
95.0503 C6H7O- 1 95.0502 0.44
103.0554 C8H7- 1 103.0553 1.03
104.0268 C7H4O- 1 104.0268 0.64
105.0346 C7H5O- 1 105.0346 -0.17
106.0061 C6H2O2- 1 106.006 0.49
107.0139 C6H3O2- 1 107.0139 0.44
108.0216 C6H4O2- 1 108.0217 -1
109.0296 C6H5O2- 1 109.0295 0.43
115.0557 C9H7- 1 115.0553 2.92
117.0346 C8H5O- 1 117.0346 0.53
119.0503 C8H7O- 1 119.0502 0.69
120.0217 C7H4O2- 1 120.0217 0.18
121.0297 C7H5O2- 1 121.0295 1.71
123.0452 C7H7O2- 1 123.0452 0.46
127.0553 C10H7- 1 127.0553 0.05
129.0346 C9H5O- 1 129.0346 0.25
130.0424 C9H6O- 1 130.0424 -0.03
131.0502 C9H7O- 1 131.0502 0.01
132.0217 C8H4O2- 1 132.0217 0.24
133.0296 C8H5O2- 1 133.0295 0.58
134.0374 C8H6O2- 1 134.0373 0.16
135.0088 C7H3O3- 1 135.0088 0.39
135.0452 C8H7O2- 1 135.0452 0.42
141.0346 C10H5O- 1 141.0346 0.3
141.071 C11H9- 1 141.071 0.4
142.0423 C10H6O- 1 142.0424 -1.01
143.0502 C10H7O- 1 143.0502 0.01
145.0294 C9H5O2- 1 145.0295 -0.5
145.0661 C10H9O- 1 145.0659 1.25
147.0447 C9H7O2- 1 147.0452 -2.74
148.0166 C8H4O3- 1 148.0166 0.25
149.0243 C8H5O3- 1 149.0244 -0.86
151.0037 C7H3O4- 1 151.0037 0.32
152.0632 C12H8- 1 152.0631 0.01
153.0192 C7H5O4- 1 153.0193 -0.6
153.0709 C12H9- 1 153.071 -0.48
154.0425 C11H6O- 1 154.0424 0.63
155.0503 C11H7O- 1 155.0502 0.66
156.0218 C10H4O2- 1 156.0217 0.85
156.0581 C11H8O- 1 156.0581 0.04
157.0295 C10H5O2- 1 157.0295 0.04
157.0658 C11H9O- 1 157.0659 -0.44
158.0374 C10H6O2- 1 158.0373 0.27
159.0452 C10H7O2- 1 159.0452 0.3
161.0243 C9H5O3- 1 161.0244 -0.61
167.0502 C12H7O- 1 167.0502 -0.05
168.0581 C12H8O- 1 168.0581 0.04
169.0659 C12H9O- 1 169.0659 0.01
170.0373 C11H6O2- 1 170.0373 -0.34
171.0453 C11H7O2- 1 171.0452 0.8
172.0529 C11H8O2- 1 172.053 -0.28
173.0608 C11H9O2- 1 173.0608 -0.31
176.0117 C9H4O4- 1 176.0115 0.87
179.05 C13H7O- 1 179.0502 -1.5
180.0582 C13H8O- 1 180.0581 0.48
181.0294 C12H5O2- 1 181.0295 -0.29
181.066 C13H9O- 1 181.0659 0.62
182.0372 C12H6O2- 1 182.0373 -0.48
183.0451 C12H7O2- 1 183.0452 -0.18
184.0532 C12H8O2- 1 184.053 1.04
185.0607 C12H9O2- 1 185.0608 -0.5
195.0451 C13H7O2- 1 195.0452 -0.12
196.053 C13H8O2- 1 196.053 0.16
197.0246 C12H5O3- 1 197.0244 1.03
197.0609 C13H9O2- 1 197.0608 0.29
198.0323 C12H6O3- 1 198.0322 0.39
199.0401 C12H7O3- 1 199.0401 0.31
200.0479 C12H8O3- 1 200.0479 -0.11
201.0558 C12H9O3- 1 201.0557 0.21
207.0452 C14H7O2- 1 207.0452 0.32
208.0531 C14H8O2- 1 208.053 0.49
210.0324 C13H6O3- 1 210.0322 0.56
211.0402 C13H7O3- 1 211.0401 0.86
212.0479 C13H8O3- 1 212.0479 0.03
213.0559 C13H9O3- 1 213.0557 0.71
223.0401 C14H7O3- 1 223.0401 0.32
224.0479 C14H8O3- 1 224.0479 0.26
225.0558 C14H9O3- 1 225.0557 0.59
226.0275 C13H6O4- 1 226.0272 1.34
227.0354 C13H7O4- 1 227.035 1.93
239.035 C14H7O4- 1 239.035 -0.14
240.0429 C14H8O4- 1 240.0428 0.59
241.0507 C14H9O4- 1 241.0506 0.16
242.0213 C13H6O5- 1 242.0221 -3.02
267.0301 C15H7O5- 1 267.0299 0.61
268.0375 C15H8O5- 1 268.0377 -0.9
269.0455 C15H9O5- 1 269.0455 -0.03
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
61.0084 155893.8 3
62.0162 46527.4 1
63.0241 28866628 662
63.9954 381681.4 8
65.0033 19050580 436
67.019 532778.1 12
68.9983 701454.2 16
75.0241 395728.3 9
77.0397 467759.9 10
79.0189 169231.5 3
83.0139 2170205 49
89.0033 2324758 53
89.0397 1941296.9 44
91.019 11421805 261
92.9982 56757.3 1
93.0345 503322.5 11
95.0139 178536.9 4
95.0503 959241.5 22
103.0554 71070.8 1
104.0268 221277.6 5
105.0346 544780.7 12
106.0061 52952.6 1
107.0139 12754811 292
108.0216 87574.2 2
109.0296 313992.3 7
115.0557 80179 1
117.0346 3193934.5 73
119.0503 568141.9 13
120.0217 79343.8 1
121.0297 145534.6 3
123.0452 5562683.5 127
127.0553 165913.6 3
129.0346 846937.1 19
130.0424 1605215.4 36
131.0502 2602924.8 59
132.0217 11958584 274
133.0296 43555264 999
134.0374 3822768.5 87
135.0088 2039152.1 46
135.0452 14587850 334
141.0346 1210387.5 27
141.071 363917.9 8
142.0423 70510.1 1
143.0502 1851611.1 42
145.0294 465036.5 10
145.0661 347880 7
147.0447 50835.7 1
148.0166 246468.7 5
149.0243 67720.6 1
151.0037 1757528.1 40
152.0632 365095.4 8
153.0192 85940.3 1
153.0709 168736.7 3
154.0425 1562702.2 35
155.0503 4445596.5 101
156.0218 355124.6 8
156.0581 1518159.5 34
157.0295 5945271 136
157.0658 896983.6 20
158.0374 1329997.1 30
159.0452 14046302 322
161.0243 351283 8
167.0502 1643972.2 37
168.0581 829865.2 19
169.0659 2908515.2 66
170.0373 150736.6 3
171.0453 2493852.5 57
172.0529 338188.4 7
173.0608 1633241.6 37
176.0117 400790.3 9
179.05 332080.3 7
180.0582 7713355.5 176
181.0294 180669 4
181.066 2972140.5 68
182.0372 3244112.2 74
183.0451 5754044.5 131
184.0532 345024.5 7
185.0607 658828.6 15
195.0451 2552309.5 58
196.053 2951719.8 67
197.0246 76882.2 1
197.0609 1213943.8 27
198.0323 723478.2 16
199.0401 1640070.5 37
200.0479 257967.8 5
201.0558 2294882.2 52
207.0452 70455.5 1
208.0531 228675.3 5
210.0324 94659.1 2
211.0402 904933.3 20
212.0479 387484.5 8
213.0559 1388783.6 31
223.0401 2817700.8 64
224.0479 3736032 85
225.0558 864730 19
226.0275 92894 2
227.0354 524564 12
239.035 1479430 33
240.0429 1059044.4 24
241.0507 828672.5 19
242.0213 48851.8 1
267.0301 286134.4 6
268.0375 341732.2 7
269.0455 5775919.5 132
//
