ACCESSION: MSBNK-Eawag-EQ326556
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-001i-5900000000-fc48254c3b9ccf779d62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0085 C5H- 1 61.0084 1.25
62.0162 C5H2- 1 62.0162 -0.3
63.0241 C5H3- 1 63.024 0.74
63.9955 C4O- 1 63.9955 0.73
65.0033 C4HO- 1 65.0033 0.64
67.019 C4H3O- 1 67.0189 1.07
68.9983 C3HO2- 1 68.9982 1.12
75.0242 C6H3- 1 75.024 1.95
77.0034 C5HO- 1 77.0033 1.97
77.0398 C6H5- 1 77.0397 1.51
79.0191 C5H3O- 1 79.0189 1.67
83.0139 C4H3O2- 1 83.0139 0.57
89.0033 C6HO- 1 89.0033 0.13
89.0397 C7H5- 1 89.0397 0.29
91.019 C6H3O- 1 91.0189 0.24
92.0267 C6H4O- 1 92.0268 -0.25
92.9982 C5HO2- 1 92.9982 0.08
93.0346 C6H5O- 1 93.0346 0.23
95.0503 C6H7O- 1 95.0502 0.23
101.0398 C8H5- 1 101.0397 1.45
102.0476 C8H6- 1 102.0475 0.99
103.019 C7H3O- 1 103.0189 0.11
103.0553 C8H7- 1 103.0553 0.06
104.0269 C7H4O- 1 104.0268 1.22
105.0345 C7H5O- 1 105.0346 -0.65
106.0425 C7H6O- 1 106.0424 1.01
107.0139 C6H3O2- 1 107.0139 0.44
107.0503 C7H7O- 1 107.0502 0.58
108.0216 C6H4O2- 1 108.0217 -0.72
109.0295 C6H5O2- 1 109.0295 0.06
115.0554 C9H7- 1 115.0553 0.49
116.0268 C8H4O- 1 116.0268 0.23
117.0347 C8H5O- 1 117.0346 0.61
119.0502 C8H7O- 1 119.0502 0.01
120.0215 C7H4O2- 1 120.0217 -1.4
121.0296 C7H5O2- 1 121.0295 0.47
123.0452 C7H7O2- 1 123.0452 0.71
127.0552 C10H7- 1 127.0553 -0.9
128.0269 C9H4O- 1 128.0268 0.91
129.0347 C9H5O- 1 129.0346 0.63
130.0424 C9H6O- 1 130.0424 -0.26
131.0503 C9H7O- 1 131.0502 0.24
132.0217 C8H4O2- 1 132.0217 0.55
133.0296 C8H5O2- 1 133.0295 0.58
134.0374 C8H6O2- 1 134.0373 0.31
135.0089 C7H3O3- 1 135.0088 0.76
135.0452 C8H7O2- 1 135.0452 0.42
139.0553 C11H7- 1 139.0553 -0.17
140.0268 C10H4O- 1 140.0268 0.26
141.0347 C10H5O- 1 141.0346 1
141.0709 C11H9- 1 141.071 -0.45
142.0428 C10H6O- 1 142.0424 2.37
143.0502 C10H7O- 1 143.0502 -0.2
145.0296 C9H5O2- 1 145.0295 0.67
145.0659 C10H9O- 1 145.0659 0.29
147.0087 C8H3O3- 1 147.0088 -0.73
147.0453 C9H7O2- 1 147.0452 0.86
148.0167 C8H4O3- 1 148.0166 0.46
151.0037 C7H3O4- 1 151.0037 0.12
152.0632 C12H8- 1 152.0631 0.34
153.0346 C11H5O- 1 153.0346 0.01
153.0711 C12H9- 1 153.071 0.56
154.0425 C11H6O- 1 154.0424 0.76
155.0504 C11H7O- 1 155.0502 0.98
156.0219 C10H4O2- 1 156.0217 1.17
156.0581 C11H8O- 1 156.0581 0.23
157.0295 C10H5O2- 1 157.0295 0.04
157.066 C11H9O- 1 157.0659 0.65
158.0373 C10H6O2- 1 158.0373 -0.11
159.0452 C10H7O2- 1 159.0452 0.23
161.0248 C9H5O3- 1 161.0244 2.62
167.0502 C12H7O- 1 167.0502 -0.23
168.0581 C12H8O- 1 168.0581 0.04
169.0293 C11H5O2- 1 169.0295 -0.91
169.0658 C12H9O- 1 169.0659 -0.52
170.0375 C11H6O2- 1 170.0373 1.07
171.0452 C11H7O2- 1 171.0452 0.22
172.053 C11H8O2- 1 172.053 0.36
173.0606 C11H9O2- 1 173.0608 -1.17
176.0115 C9H4O4- 1 176.0115 0.19
179.0506 C13H7O- 1 179.0502 2.02
180.0581 C13H8O- 1 180.0581 0.26
181.0292 C12H5O2- 1 181.0295 -1.51
181.0657 C13H9O- 1 181.0659 -1.1
182.0373 C12H6O2- 1 182.0373 -0.15
183.0451 C12H7O2- 1 183.0452 -0.29
184.0529 C12H8O2- 1 184.053 -0.32
185.0608 C12H9O2- 1 185.0608 -0.23
195.0452 C13H7O2- 1 195.0452 0.04
196.053 C13H8O2- 1 196.053 0.11
197.0244 C12H5O3- 1 197.0244 -0.09
197.0611 C13H9O2- 1 197.0608 1.61
198.0321 C12H6O3- 1 198.0322 -0.82
199.0399 C12H7O3- 1 199.0401 -0.79
200.048 C12H8O3- 1 200.0479 0.59
201.0555 C12H9O3- 1 201.0557 -0.88
210.0324 C13H6O3- 1 210.0322 0.56
211.0402 C13H7O3- 1 211.0401 0.77
212.0482 C13H8O3- 1 212.0479 1.5
213.0557 C13H9O3- 1 213.0557 -0.32
223.0402 C14H7O3- 1 223.0401 0.73
224.0479 C14H8O3- 1 224.0479 0.21
239.0349 C14H7O4- 1 239.035 -0.39
240.0427 C14H8O4- 1 240.0428 -0.61
241.0508 C14H9O4- 1 241.0506 0.9
267.0301 C15H7O5- 1 267.0299 0.76
269.0455 C15H9O5- 1 269.0455 -0.03
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
61.0085 217459.8 8
62.0162 87543.8 3
63.0241 25282502 999
63.9955 590560.8 23
65.0033 23226700 917
67.019 450142.3 17
68.9983 533155.4 21
75.0242 345904.5 13
77.0034 82126.8 3
77.0398 861442.8 34
79.0191 155476.4 6
83.0139 1895415.5 74
89.0033 1631827.8 64
89.0397 2607658 103
91.019 7557655.5 298
92.0267 66345.8 2
92.9982 48583.8 1
93.0346 448871.4 17
95.0503 1985603.2 78
101.0398 61070.5 2
102.0476 67466.4 2
103.019 35071.2 1
103.0553 210067.4 8
104.0269 385342.8 15
105.0345 602312.1 23
106.0425 153034.2 6
107.0139 6457491 255
107.0503 675202.8 26
108.0216 82615.6 3
109.0295 191353.1 7
115.0554 228712.8 9
116.0268 215867.2 8
117.0347 3490213 137
119.0502 476076.8 18
120.0215 48489.8 1
121.0296 235483.3 9
123.0452 4280112 169
127.0552 80887.7 3
128.0269 167239.8 6
129.0347 1036184.3 40
130.0424 2201895.2 87
131.0503 1779889.2 70
132.0217 21332460 842
133.0296 23770294 939
134.0374 9124320 360
135.0089 458235.2 18
135.0452 9006063 355
139.0553 51117.4 2
140.0268 45899.1 1
141.0347 1365490.4 53
141.0709 83018.8 3
142.0428 35898 1
143.0502 1427673.5 56
145.0296 544684.5 21
145.0659 72322.3 2
147.0087 57738.7 2
147.0453 130113.8 5
148.0167 133593 5
151.0037 715471.6 28
152.0632 65297.5 2
153.0346 156614.5 6
153.0711 36817.3 1
154.0425 1669217.8 65
155.0504 1866076.6 73
156.0219 864651.8 34
156.0581 671291.7 26
157.0295 3057109 120
157.066 188847 7
158.0373 1470485.5 58
159.0452 4657493.5 184
161.0248 41501.5 1
167.0502 1401888.1 55
168.0581 303053.3 11
169.0293 147290.4 5
169.0658 677720.4 26
170.0375 75647.9 2
171.0452 842984.6 33
172.053 284411 11
173.0606 502737.3 19
176.0115 66644.4 2
179.0506 71949.9 2
180.0581 2471718.5 97
181.0292 80811.7 3
181.0657 303449.2 11
182.0373 1542953.8 60
183.0451 1274865.1 50
184.0529 167422.1 6
185.0608 182237.4 7
195.0452 2429275 95
196.053 599677 23
197.0244 67214 2
197.0611 66460.3 2
198.0321 294381.2 11
199.0399 306808.5 12
200.048 158076.3 6
201.0555 198987.6 7
210.0324 140835.4 5
211.0402 1042948.5 41
212.0482 162421.5 6
213.0557 224067.9 8
223.0402 1728130 68
224.0479 565951.9 22
239.0349 799561.3 31
240.0427 67273.4 2
241.0508 44031.2 1
267.0301 167540.8 6
269.0455 180915.7 7
//
