ACCESSION: MSBNK-Eawag-EQ326505
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$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: splash10-0fr6-4910000000-f32b159fe5a08e29fdf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.83
51.0228 C4H3+ 1 51.0229 -1.89
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.06
55.0179 C3H3O+ 1 55.0178 0.89
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.21
67.0179 C4H3O+ 1 67.0178 0.28
68.9971 C3HO2+ 1 68.9971 0.06
69.0335 C4H5O+ 1 69.0335 0.13
71.0127 C3H3O2+ 1 71.0128 -0.08
77.0384 C6H5+ 1 77.0386 -2.16
78.0465 C6H6+ 1 78.0464 1.13
79.0178 C5H3O+ 1 79.0178 -0.39
79.0543 C6H7+ 1 79.0542 0.42
81.0335 C5H5O+ 1 81.0335 0.48
83.0127 C4H3O2+ 1 83.0128 -0.31
85.0283 C4H5O2+ 1 85.0284 -0.89
89.0386 C7H5+ 1 89.0386 0.15
90.0465 C7H6+ 1 90.0464 0.98
91.0543 C7H7+ 1 91.0542 0.48
92.9972 C5HO2+ 1 92.9971 0.58
93.0336 C6H5O+ 1 93.0335 1.38
94.0414 C6H6O+ 1 94.0413 0.47
95.0128 C5H3O2+ 1 95.0128 0.57
95.0492 C6H7O+ 1 95.0491 0.83
97.0285 C5H5O2+ 1 97.0284 0.87
103.0542 C8H7+ 1 103.0542 0.23
105.0335 C7H5O+ 1 105.0335 0.37
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 -0.16
106.0412 C7H6O+ 1 106.0413 -0.81
107.0492 C7H7O+ 1 107.0491 0.36
108.0206 C6H4O2+ 1 108.0206 0.36
109.0285 C6H5O2+ 1 109.0284 0.5
109.0649 C7H9O+ 1 109.0648 0.54
111.0077 C5H3O3+ 1 111.0077 0.18
111.044 C6H7O2+ 1 111.0441 -0.5
115.0543 C9H7+ 1 115.0542 0.46
116.0621 C9H8+ 1 116.0621 0.16
117.0335 C8H5O+ 1 117.0335 0.25
117.0699 C9H9+ 1 117.0699 0.2
118.0413 C8H6O+ 1 118.0413 -0.39
119.0492 C8H7O+ 1 119.0491 0.75
119.0857 C9H11+ 1 119.0855 1.29
121.0285 C7H5O2+ 1 121.0284 0.45
121.0398 C6H5N2O+ 1 121.0396 1.08
122.0363 C7H6O2+ 1 122.0362 0.73
123.0076 C6H3O3+ 1 123.0077 -0.33
123.044 C7H7O2+ 1 123.0441 -0.78
124.0157 C6H4O3+ 1 124.0155 1.41
125.0234 C6H5O3+ 1 125.0233 0.72
126.0312 C6H6O3+ 1 126.0311 0.19
127.039 C6H7O3+ 1 127.039 0.31
127.0543 C10H7+ 1 127.0542 0.58
128.0621 C10H8+ 1 128.0621 0.38
129.0699 C10H9+ 1 129.0699 0.34
131.0492 C9H7O+ 1 131.0491 0.68
131.0856 C10H11+ 1 131.0855 0.33
132.0572 C9H8O+ 1 132.057 1.62
133.0286 C8H5O2+ 1 133.0284 1.69
133.0648 C9H9O+ 1 133.0648 -0.09
134.0363 C8H6O2+ 1 134.0362 0.52
135.0441 C8H7O2+ 1 135.0441 0.25
136.0157 C7H4O3+ 1 136.0155 1.36
137.0234 C7H5O3+ 1 137.0233 0.58
139.0545 C11H7+ 1 139.0542 2.18
141.0699 C11H9+ 1 141.0699 0.31
143.049 C10H7O+ 1 143.0491 -0.71
144.0571 C10H8O+ 1 144.057 0.79
145.0285 C9H5O2+ 1 145.0284 0.65
145.0649 C10H9O+ 1 145.0648 0.82
147.0441 C9H7O2+ 1 147.0441 0.5
147.0805 C10H11O+ 1 147.0804 0.74
149.0234 C8H5O3+ 1 149.0233 0.8
150.0312 C8H6O3+ 1 150.0311 0.7
151.0541 C12H7+ 1 151.0542 -0.9
152.0621 C12H8+ 1 152.0621 0.38
153.0183 C7H5O4+ 1 153.0182 0.42
155.0492 C11H7O+ 1 155.0491 0.38
155.0601 C10H7N2+ 1 155.0604 -1.51
156.0571 C11H8O+ 1 156.057 0.79
157.0649 C11H9O+ 1 157.0648 0.95
158.0726 C11H10O+ 1 158.0726 -0.04
159.0441 C10H7O2+ 1 159.0441 0.47
159.0805 C11H11O+ 1 159.0804 0.56
160.0519 C10H8O2+ 1 160.0519 0.37
161.0599 C10H9O2+ 1 161.0597 1.14
163.039 C9H7O3+ 1 163.039 0.43
165.0183 C8H5O4+ 1 165.0182 0.51
167.0338 C8H7O4+ 1 167.0339 -0.27
167.0494 C12H7O+ 1 167.0491 1.79
168.0572 C12H8O+ 1 168.057 1.15
169.0649 C12H9O+ 1 169.0648 0.47
170.0728 C12H10O+ 1 170.0726 1.31
171.029 C7H7O5+ 1 171.0288 0.88
171.0442 C11H7O2+ 1 171.0441 0.9
171.055 C10H7N2O+ 1 171.0553 -1.52
171.0799 C12H11O+ 1 171.0804 -2.87
172.0519 C11H8O2+ 1 172.0519 -0.12
173.0598 C11H9O2+ 1 173.0597 0.6
174.0676 C11H10O2+ 1 174.0675 0.45
175.0754 C11H11O2+ 1 175.0754 0.02
178.026 C9H6O4+ 1 178.0261 -0.56
179.049 C13H7O+ 1 179.0491 -0.84
179.0605 C12H7N2+ 1 179.0604 0.59
181.0649 C13H9O+ 1 181.0648 0.49
183.0292 C8H7O5+ 1 183.0288 2.13
183.0442 C12H7O2+ 1 183.0441 0.73
184.052 C12H8O2+ 1 184.0519 0.65
185.0598 C12H9O2+ 1 185.0597 0.67
186.0679 C12H10O2+ 1 186.0675 2.25
187.0391 C11H7O3+ 1 187.039 0.85
187.0754 C12H11O2+ 1 187.0754 0.24
191.034 C10H7O4+ 1 191.0339 0.55
195.0553 C12H7N2O+ 1 195.0553 0.21
196.0519 C13H8O2+ 1 196.0519 -0.06
197.0598 C13H9O2+ 1 197.0597 0.63
198.0676 C13H10O2+ 1 198.0675 0.2
199.0386 C12H7O3+ 1 199.039 -1.81
200.0469 C12H8O3+ 1 200.0468 0.57
201.0547 C12H9O3+ 1 201.0546 0.54
203.0338 C11H7O4+ 1 203.0339 -0.42
207.0443 C14H7O2+ 1 207.0441 1.08
208.0525 C14H8O2+ 1 208.0519 3.12
209.0449 C10H9O5+ 1 209.0444 2.2
211.0391 C13H7O3+ 1 211.039 0.61
213.0547 C13H9O3+ 1 213.0546 0.37
214.0627 C13H10O3+ 1 214.0624 1.05
215.0704 C13H11O3+ 1 215.0703 0.51
216.0416 C12H8O4+ 1 216.0417 -0.46
219.0655 C12H11O4+ 1 219.0652 1.57
224.0471 C14H8O3+ 1 224.0468 1.18
225.0548 C14H9O3+ 1 225.0546 0.66
226.0625 C14H10O3+ 1 226.0624 0.28
227.0341 C13H7O4+ 1 227.0339 0.99
227.0705 C14H11O3+ 1 227.0703 1.01
228.0419 C13H8O4+ 1 228.0417 0.66
229.0496 C13H9O4+ 1 229.0495 0.37
235.039 C15H7O3+ 1 235.039 0.08
241.0498 C14H9O4+ 1 241.0495 1.14
242.0574 C14H10O4+ 1 242.0574 0.12
243.0653 C14H11O4+ 1 243.0652 0.68
252.042 C15H8O4+ 1 252.0417 1.03
253.0497 C15H9O4+ 1 253.0495 0.57
271.0602 C15H11O5+ 1 271.0601 0.3
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
50.015 144480.3 2
51.0228 154190.5 2
53.0022 164742.1 2
53.0386 421043.7 6
55.0179 1083074.1 17
63.0229 417821.1 6
65.0386 9543830 157
67.0179 6832372 112
68.9971 13537847 223
69.0335 2337280 38
71.0127 503984.2 8
77.0384 417980.7 6
78.0465 77361 1
79.0178 425524.6 7
79.0543 516107 8
81.0335 1757363.9 29
83.0127 558023.4 9
85.0283 299283.2 4
89.0386 2850230.8 47
90.0465 72331.3 1
91.0543 60476636 999
92.9972 166107.4 2
93.0336 259619.3 4
94.0414 341795.7 5
95.0128 1848128.2 30
95.0492 681437.8 11
97.0285 1621885.2 26
103.0542 2285399.8 37
105.0335 1207058 19
105.0448 324751.9 5
105.0699 555134.3 9
106.0412 311039.2 5
107.0492 5852431.5 96
108.0206 195915.9 3
109.0285 1361214.8 22
109.0649 259469.5 4
111.0077 1488682.1 24
111.044 462409.1 7
115.0543 6317233 104
116.0621 430648.7 7
117.0335 477142 7
117.0699 2292417.8 37
118.0413 449878.7 7
119.0492 11143548 184
119.0857 574547.9 9
121.0285 7892584 130
121.0398 461636.5 7
122.0363 60806.7 1
123.0076 262730.1 4
123.044 214150.5 3
124.0157 70092.9 1
125.0234 377637.7 6
126.0312 161778.4 2
127.039 177810.8 2
127.0543 543812.7 8
128.0621 1969400 32
129.0699 1786626.6 29
131.0492 5822240 96
131.0856 1927650.6 31
132.0572 222739.3 3
133.0286 379086.8 6
133.0648 529815.6 8
134.0363 459422.3 7
135.0441 2780843 45
136.0157 79532.6 1
137.0234 2117307.2 34
139.0545 270132 4
141.0699 16740418 276
143.049 148993 2
144.0571 2193834.2 36
145.0285 4976020.5 82
145.0649 3169492.8 52
147.0441 2579850.2 42
147.0805 1526115.6 25
149.0234 9205985 152
150.0312 1431276.6 23
151.0541 345967.5 5
152.0621 1742718.5 28
153.0183 45596396 753
155.0492 2688142.8 44
155.0601 1015916.9 16
156.0571 192039.2 3
157.0649 952507.6 15
158.0726 73482.1 1
159.0441 4702713 77
159.0805 2157800.8 35
160.0519 170240.2 2
161.0599 204191.4 3
163.039 989517.4 16
165.0183 2550927.5 42
167.0338 204413.2 3
167.0494 62147.1 1
168.0572 1421467.5 23
169.0649 14368503 237
170.0728 159813.9 2
171.029 63840.1 1
171.0442 380965 6
171.055 71038.5 1
171.0799 61297.7 1
172.0519 512460.8 8
173.0598 2040241.9 33
174.0676 457234.6 7
175.0754 1452363.2 23
178.026 584921.1 9
179.049 568314.1 9
179.0605 324700.7 5
181.0649 575422.2 9
183.0292 733012.6 12
183.0442 1997458.4 32
184.052 389317.3 6
185.0598 1258532.8 20
186.0679 201990.4 3
187.0391 1164790.9 19
187.0754 2519995.2 41
191.034 1104510.4 18
195.0553 139272.7 2
196.0519 352422.1 5
197.0598 14484871 239
198.0676 625366.8 10
199.0386 67202.4 1
200.0469 3184370.5 52
201.0547 1444271.6 23
203.0338 338055.4 5
207.0443 206049.3 3
208.0525 65557.6 1
209.0449 178700.6 2
211.0391 843148.9 13
213.0547 2143874.2 35
214.0627 395927.8 6
215.0704 12076268 199
216.0416 266744.6 4
219.0655 283081.6 4
224.0471 340266.2 5
225.0548 1737387.6 28
226.0625 607524.8 10
227.0341 65510.8 1
227.0705 304414.6 5
228.0419 909813.7 15
229.0496 285447.2 4
235.039 204093.3 3
241.0498 415096.6 6
242.0574 1046646.3 17
243.0653 5329148.5 88
252.042 72759.5 1
253.0497 5165941.5 85
271.0602 3468092.2 57
//
