ACCESSION: MSBNK-Eawag-EQ326504
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0v4m-1960000000-5ac1d77b7f1d478f9382
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.28
53.002 C3HO+ 1 53.0022 -2.66
55.0178 C3H3O+ 1 55.0178 -0.57
63.0229 C5H3+ 1 63.0229 -0.9
65.0386 C5H5+ 1 65.0386 -0.25
67.0178 C4H3O+ 1 67.0178 0.13
68.9971 C3HO2+ 1 68.9971 0.06
69.0335 C4H5O+ 1 69.0335 -0.02
71.0128 C3H3O2+ 1 71.0128 0.34
77.0385 C6H5+ 1 77.0386 -1.38
79.0542 C6H7+ 1 79.0542 -0.46
81.0335 C5H5O+ 1 81.0335 -0.01
83.0127 C4H3O2+ 1 83.0128 -0.19
85.0284 C4H5O2+ 1 85.0284 -0.66
89.0385 C7H5+ 1 89.0386 -0.41
91.0543 C7H7+ 1 91.0542 0.48
93.0336 C6H5O+ 1 93.0335 1.71
94.0413 C6H6O+ 1 94.0413 0.36
95.0128 C5H3O2+ 1 95.0128 0.57
95.0491 C6H7O+ 1 95.0491 -0.12
97.0285 C5H5O2+ 1 97.0284 0.66
103.0543 C8H7+ 1 103.0542 0.71
105.0335 C7H5O+ 1 105.0335 0.27
105.0447 C6H5N2+ 1 105.0447 0.05
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.18
109.0285 C6H5O2+ 1 109.0284 0.5
109.0648 C7H9O+ 1 109.0648 0.35
111.0077 C5H3O3+ 1 111.0077 0.45
115.0543 C9H7+ 1 115.0542 0.38
116.062 C9H8+ 1 116.0621 -0.19
117.0335 C8H5O+ 1 117.0335 -0.01
117.0699 C9H9+ 1 117.0699 0.37
118.0412 C8H6O+ 1 118.0413 -0.73
119.0492 C8H7O+ 1 119.0491 0.75
121.0285 C7H5O2+ 1 121.0284 0.53
123.0078 C6H3O3+ 1 123.0077 0.65
123.0441 C7H7O2+ 1 123.0441 0.52
125.0234 C6H5O3+ 1 125.0233 0.56
127.0391 C6H7O3+ 1 127.039 1.02
128.0621 C10H8+ 1 128.0621 0.69
129.0698 C10H9+ 1 129.0699 -0.28
131.0492 C9H7O+ 1 131.0491 0.52
131.0856 C10H11+ 1 131.0855 0.71
132.0568 C9H8O+ 1 132.057 -1.41
133.0284 C8H5O2+ 1 133.0284 0.11
133.0648 C9H9O+ 1 133.0648 0.22
134.0364 C8H6O2+ 1 134.0362 1.04
135.044 C8H7O2+ 1 135.0441 -0.12
137.0234 C7H5O3+ 1 137.0233 0.8
139.0543 C11H7+ 1 139.0542 0.38
141.0699 C11H9+ 1 141.0699 0.24
143.0857 C11H11+ 1 143.0855 1.14
144.057 C10H8O+ 1 144.057 -0.04
145.0285 C9H5O2+ 1 145.0284 0.65
145.0649 C10H9O+ 1 145.0648 0.68
147.0441 C9H7O2+ 1 147.0441 0.57
147.0805 C10H11O+ 1 147.0804 0.74
149.0234 C8H5O3+ 1 149.0233 0.8
150.0313 C8H6O3+ 1 150.0311 1.03
151.039 C8H7O3+ 1 151.039 0.39
152.062 C12H8+ 1 152.0621 -0.27
153.0183 C7H5O4+ 1 153.0182 0.29
155.0492 C11H7O+ 1 155.0491 0.31
155.0599 C10H7N2+ 1 155.0604 -2.87
157.0649 C11H9O+ 1 157.0648 0.44
159.0441 C10H7O2+ 1 159.0441 0.47
159.0805 C11H11O+ 1 159.0804 0.31
160.0516 C10H8O2+ 1 160.0519 -2.01
161.0599 C10H9O2+ 1 161.0597 1.33
163.039 C9H7O3+ 1 163.039 0.24
165.0183 C8H5O4+ 1 165.0182 0.51
167.0341 C8H7O4+ 1 167.0339 1.23
168.0571 C12H8O+ 1 168.057 0.91
169.0649 C12H9O+ 1 169.0648 0.47
170.0729 C12H10O+ 1 170.0726 1.9
171.0287 C7H7O5+ 1 171.0288 -0.35
171.0439 C11H7O2+ 1 171.0441 -0.68
171.0803 C12H11O+ 1 171.0804 -0.65
172.0522 C11H8O2+ 1 172.0519 1.56
173.0599 C11H9O2+ 1 173.0597 0.95
174.0676 C11H10O2+ 1 174.0675 0.22
175.0755 C11H11O2+ 1 175.0754 0.59
177.0184 C9H5O4+ 1 177.0182 0.88
177.0548 C10H9O3+ 1 177.0546 0.9
178.0259 C9H6O4+ 1 178.0261 -0.62
179.0491 C13H7O+ 1 179.0491 -0.01
179.0605 C12H7N2+ 1 179.0604 0.59
181.0648 C13H9O+ 1 181.0648 -0.17
183.029 C8H7O5+ 1 183.0288 1.2
183.0441 C12H7O2+ 1 183.0441 0.4
184.052 C12H8O2+ 1 184.0519 0.48
185.0599 C12H9O2+ 1 185.0597 0.78
187.0391 C11H7O3+ 1 187.039 0.53
187.0754 C12H11O2+ 1 187.0754 0.5
191.034 C10H7O4+ 1 191.0339 0.34
195.0554 C12H7N2O+ 1 195.0553 0.31
197.0598 C13H9O2+ 1 197.0597 0.58
198.0674 C13H10O2+ 1 198.0675 -0.56
199.0755 C13H11O2+ 1 199.0754 0.77
200.0469 C12H8O3+ 1 200.0468 0.27
201.0547 C12H9O3+ 1 201.0546 0.44
203.034 C11H7O4+ 1 203.0339 0.66
203.0706 C12H11O3+ 1 203.0703 1.77
205.05 C11H9O4+ 1 205.0495 2.22
207.0438 C14H7O2+ 1 207.0441 -1.38
209.045 C10H9O5+ 1 209.0444 2.82
211.0391 C13H7O3+ 1 211.039 0.61
213.0547 C13H9O3+ 1 213.0546 0.47
214.0625 C13H10O3+ 1 214.0624 0.25
215.0704 C13H11O3+ 1 215.0703 0.51
216.0423 C12H8O4+ 1 216.0417 2.59
219.0656 C12H11O4+ 1 219.0652 1.85
224.0465 C14H8O3+ 1 224.0468 -1.41
225.0548 C14H9O3+ 1 225.0546 0.58
226.0625 C14H10O3+ 1 226.0624 0.02
227.0705 C14H11O3+ 1 227.0703 0.83
228.0418 C13H8O4+ 1 228.0417 0.35
229.0497 C13H9O4+ 1 229.0495 0.63
235.0393 C15H7O3+ 1 235.039 1.4
241.0498 C14H9O4+ 1 241.0495 1.26
242.0575 C14H10O4+ 1 242.0574 0.7
243.0654 C14H11O4+ 1 243.0652 0.8
247.0602 C13H11O5+ 1 247.0601 0.57
252.0414 C15H8O4+ 1 252.0417 -1.19
253.0497 C15H9O4+ 1 253.0495 0.57
271.0602 C15H11O5+ 1 271.0601 0.41
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
51.0228 138344.9 2
53.002 75600.3 1
55.0178 620678.2 11
63.0229 191067.9 3
65.0386 1317254.9 23
67.0178 3055970.2 54
68.9971 6036852.5 108
69.0335 462610.9 8
71.0128 247943.1 4
77.0385 249468.3 4
79.0542 72324.2 1
81.0335 603263.6 10
83.0127 177487.8 3
85.0284 87139.9 1
89.0385 1102674.5 19
91.0543 23763052 426
93.0336 75934.6 1
94.0413 88773.7 1
95.0128 1026287.9 18
95.0491 220502.1 3
97.0285 551389.1 9
103.0543 574480.9 10
105.0335 766301.1 13
105.0447 169541.4 3
105.0699 319300.2 5
107.0492 2500460.5 44
109.0285 1207385.6 21
109.0648 163956.7 2
111.0077 2294076.5 41
115.0543 957098.4 17
116.062 61299.9 1
117.0335 450711 8
117.0699 1150450.6 20
118.0412 229306.4 4
119.0492 9975859 179
121.0285 4229770.5 75
123.0078 323559.2 5
123.0441 247846.2 4
125.0234 325742.6 5
127.0391 227187.9 4
128.0621 803341.6 14
129.0698 1095626.1 19
131.0492 4129845.2 74
131.0856 1511159.5 27
132.0568 61298.7 1
133.0284 1027175.3 18
133.0648 740798.4 13
134.0364 251651.2 4
135.044 1704165.2 30
137.0234 1937538.4 34
139.0543 67684.5 1
141.0699 7034463 126
143.0857 63130.6 1
144.057 646029.1 11
145.0285 10400051 186
145.0649 2619686 47
147.0441 2214014 39
147.0805 1983421.1 35
149.0234 17773212 318
150.0313 922851.4 16
151.039 73662.4 1
152.062 686123.8 12
153.0183 55668512 999
155.0492 1023488 18
155.0599 314853 5
157.0649 739190.3 13
159.0441 8225933 147
159.0805 2623914.5 47
160.0516 56954.2 1
161.0599 333868.9 5
163.039 409031.8 7
165.0183 5992591.5 107
167.0341 433223.9 7
168.0571 332916.8 5
169.0649 13131406 235
170.0729 86954 1
171.0287 93605.3 1
171.0439 164479.2 2
171.0803 84279.5 1
172.0522 184624.7 3
173.0599 2744409 49
174.0676 297883.2 5
175.0755 1979375.2 35
177.0184 225082.4 4
177.0548 267761.6 4
178.0259 511564.1 9
179.0491 344340 6
179.0605 77261.4 1
181.0648 882046.8 15
183.029 1514865.8 27
183.0441 1810337.1 32
184.052 294169.5 5
185.0599 1119280.2 20
187.0391 2059980.4 36
187.0754 5055291.5 90
191.034 874670.1 15
195.0554 57668.6 1
197.0598 15144997 271
198.0674 330115.8 5
199.0755 74537.6 1
200.0469 2184438.2 39
201.0547 2407249.8 43
203.034 203552.9 3
203.0706 344117 6
205.05 153861.7 2
207.0438 89041.2 1
209.045 59192.2 1
211.0391 983643.6 17
213.0547 1674634.2 30
214.0625 202560.3 3
215.0704 42449976 761
216.0423 80319.7 1
219.0656 597649.3 10
224.0465 75271.8 1
225.0548 4051819.8 72
226.0625 756233.1 13
227.0705 1009947.3 18
228.0418 1058423.2 18
229.0497 866915.5 15
235.0393 186929.7 3
241.0498 412330.5 7
242.0575 1122927.4 20
243.0654 25681942 460
247.0602 281330.1 5
252.0414 95409.7 1
253.0497 15983941 286
271.0602 51763556 928
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