ACCESSION: MSBNK-Eawag-EQ326506
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 90; 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$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: splash10-00kf-8900000000-197e5590fe8134de533b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 1.2
55.0179 C3H3O+ 1 55.0178 0.16
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 0.21
66.0463 C5H6+ 1 66.0464 -1.54
67.0178 C4H3O+ 1 67.0178 0.13
67.9892 C3O2+ 1 67.9893 -0.6
68.9971 C3HO2+ 1 68.9971 -0.08
69.0335 C4H5O+ 1 69.0335 -0.02
71.0127 C3H3O2+ 1 71.0128 -0.93
75.0229 C6H3+ 1 75.0229 -0.09
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.02
79.0178 C5H3O+ 1 79.0178 -0.27
79.0542 C6H7+ 1 79.0542 -0.34
81.0335 C5H5O+ 1 81.0335 0.23
83.0128 C4H3O2+ 1 83.0128 0.05
85.0283 C4H5O2+ 1 85.0284 -0.89
89.0386 C7H5+ 1 89.0386 0.15
90.0464 C7H6+ 1 90.0464 0.43
91.0542 C7H7+ 1 91.0542 0.26
92.9971 C5HO2+ 1 92.9971 0.37
93.0335 C6H5O+ 1 93.0335 -0.12
94.0413 C6H6O+ 1 94.0413 0.25
95.0128 C5H3O2+ 1 95.0128 0.15
95.0492 C6H7O+ 1 95.0491 0.41
97.0285 C5H5O2+ 1 97.0284 0.46
101.0385 C8H5+ 1 101.0386 -0.46
102.0465 C8H6+ 1 102.0464 0.77
103.0542 C8H7+ 1 103.0542 0.23
105.0335 C7H5O+ 1 105.0335 0.27
105.0447 C6H5N2+ 1 105.0447 0.15
105.0699 C8H9+ 1 105.0699 0.51
106.0414 C7H6O+ 1 106.0413 0.98
107.0492 C7H7O+ 1 107.0491 0.27
108.0205 C6H4O2+ 1 108.0206 -0.84
109.0284 C6H5O2+ 1 109.0284 -0.24
109.0649 C7H9O+ 1 109.0648 1
111.0077 C5H3O3+ 1 111.0077 0.45
111.0441 C6H7O2+ 1 111.0441 0.31
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.07
117.0335 C8H5O+ 1 117.0335 0.42
117.0699 C9H9+ 1 117.0699 0.2
118.0413 C8H6O+ 1 118.0413 -0.05
119.0492 C8H7O+ 1 119.0491 0.58
119.0856 C9H11+ 1 119.0855 0.61
121.0285 C7H5O2+ 1 121.0284 0.37
121.0397 C6H5N2O+ 1 121.0396 0.67
123.0441 C7H7O2+ 1 123.0441 0.36
124.0155 C6H4O3+ 1 124.0155 0.36
125.0235 C6H5O3+ 1 125.0233 1.28
126.0311 C6H6O3+ 1 126.0311 -0.6
126.0464 C10H6+ 1 126.0464 0.38
127.0542 C10H7+ 1 127.0542 0.03
128.0621 C10H8+ 1 128.0621 0.14
129.0448 C8H5N2+ 1 129.0447 0.82
129.0699 C10H9+ 1 129.0699 -0.13
131.0492 C9H7O+ 1 131.0491 0.52
131.0856 C10H11+ 1 131.0855 0.48
132.057 C9H8O+ 1 132.057 0.18
133.0285 C8H5O2+ 1 133.0284 0.56
133.0648 C9H9O+ 1 133.0648 0.22
134.0362 C8H6O2+ 1 134.0362 -0.16
135.0441 C8H7O2+ 1 135.0441 0.03
137.0234 C7H5O3+ 1 137.0233 0.43
139.0542 C11H7+ 1 139.0542 -0.12
140.062 C11H8+ 1 140.0621 -0.23
141.0699 C11H9+ 1 141.0699 0.09
143.0492 C10H7O+ 1 143.0491 0.41
144.057 C10H8O+ 1 144.057 0.44
145.0285 C9H5O2+ 1 145.0284 0.65
145.0649 C10H9O+ 1 145.0648 0.61
147.0441 C9H7O2+ 1 147.0441 0.3
147.0804 C10H11O+ 1 147.0804 -0.62
149.0234 C8H5O3+ 1 149.0233 0.6
150.0312 C8H6O3+ 1 150.0311 0.43
150.0465 C12H6+ 1 150.0464 0.52
151.0543 C12H7+ 1 151.0542 0.55
152.0621 C12H8+ 1 152.0621 0.38
153.0183 C7H5O4+ 1 153.0182 0.29
155.0492 C11H7O+ 1 155.0491 0.51
155.0602 C10H7N2+ 1 155.0604 -1
157.0649 C11H9O+ 1 157.0648 0.82
158.0364 C10H6O2+ 1 158.0362 1.07
158.0727 C11H10O+ 1 158.0726 0.66
159.0441 C10H7O2+ 1 159.0441 0.15
159.0805 C11H11O+ 1 159.0804 0.18
160.0519 C10H8O2+ 1 160.0519 -0.19
161.0599 C10H9O2+ 1 161.0597 1.08
163.039 C9H7O3+ 1 163.039 0.24
165.0182 C8H5O4+ 1 165.0182 -0.15
168.057 C12H8O+ 1 168.057 0.32
169.0648 C12H9O+ 1 169.0648 0.29
170.0728 C12H10O+ 1 170.0726 1.02
171.0441 C11H7O2+ 1 171.0441 0.49
172.0519 C11H8O2+ 1 172.0519 0.17
173.0599 C11H9O2+ 1 173.0597 0.95
174.0676 C11H10O2+ 1 174.0675 0.22
175.0755 C11H11O2+ 1 175.0754 0.77
178.0263 C9H6O4+ 1 178.0261 1.18
179.0491 C13H7O+ 1 179.0491 -0.17
179.0605 C12H7N2+ 1 179.0604 0.76
181.0649 C13H9O+ 1 181.0648 0.66
183.0288 C8H7O5+ 1 183.0288 -0.22
183.0441 C12H7O2+ 1 183.0441 0.46
184.0521 C12H8O2+ 1 184.0519 1.14
185.0597 C12H9O2+ 1 185.0597 -0.3
186.0675 C12H10O2+ 1 186.0675 0.05
187.0392 C11H7O3+ 1 187.039 1.44
187.0755 C12H11O2+ 1 187.0754 0.88
191.0339 C10H7O4+ 1 191.0339 0.08
196.0518 C13H8O2+ 1 196.0519 -0.21
197.0598 C13H9O2+ 1 197.0597 0.43
198.0676 C13H10O2+ 1 198.0675 0.2
200.0469 C12H8O3+ 1 200.0468 0.42
201.0548 C12H9O3+ 1 201.0546 0.89
203.0336 C11H7O4+ 1 203.0339 -1.36
208.0514 C14H8O2+ 1 208.0519 -2.26
211.0389 C13H7O3+ 1 211.039 -0.52
213.0547 C13H9O3+ 1 213.0546 0.23
214.0623 C13H10O3+ 1 214.0624 -0.54
215.0703 C13H11O3+ 1 215.0703 0.18
216.0415 C12H8O4+ 1 216.0417 -0.88
224.0469 C14H8O3+ 1 224.0468 0.29
225.0548 C14H9O3+ 1 225.0546 0.93
226.0627 C14H10O3+ 1 226.0624 0.95
228.0419 C13H8O4+ 1 228.0417 0.66
241.0496 C14H9O4+ 1 241.0495 0.27
242.0572 C14H10O4+ 1 242.0574 -0.74
243.0651 C14H11O4+ 1 243.0652 -0.15
253.0498 C15H9O4+ 1 253.0495 0.89
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
50.015 198424.5 2
51.0229 220159.2 3
53.0022 595537.2 8
53.0386 666898.6 9
55.0179 1751787.5 24
62.0151 90487 1
63.0229 957650.9 13
65.0386 27775332 383
66.0463 80987.9 1
67.0178 7218362.5 99
67.9892 82457.2 1
68.9971 18234810 251
69.0335 4702516 64
71.0127 350014.8 4
75.0229 209765.8 2
77.0385 861054.4 11
78.0464 363033.7 5
79.0178 1035890.1 14
79.0542 1275022.4 17
81.0335 2448396.5 33
83.0128 887886 12
85.0283 311737.7 4
89.0386 3366256.5 46
90.0464 232899.9 3
91.0542 72353064 999
92.9971 179025.9 2
93.0335 189039.8 2
94.0413 369209.4 5
95.0128 1412059.9 19
95.0492 1541193.4 21
97.0285 2546731.5 35
101.0385 198812.6 2
102.0465 170860 2
103.0542 3625836 50
105.0335 1279153.4 17
105.0447 709249.8 9
105.0699 456137.2 6
106.0414 383325.7 5
107.0492 7369278.5 101
108.0205 386469.1 5
109.0284 767678 10
109.0649 169497.6 2
111.0077 794019.5 10
111.0441 604486.1 8
115.0543 16942094 233
116.0621 1029524.9 14
117.0335 304688.8 4
117.0699 1884265 26
118.0413 738807.7 10
119.0492 6480868.5 89
119.0856 427642.4 5
121.0285 7742384.5 106
121.0397 644198.1 8
123.0441 135668.7 1
124.0155 189206.4 2
125.0235 433232.5 5
126.0311 268411.6 3
126.0464 175338.5 2
127.0542 1166529.1 16
128.0621 2574011 35
129.0448 276148.9 3
129.0699 1021834.9 14
131.0492 5023007.5 69
131.0856 790357.7 10
132.057 236585.4 3
133.0285 213055.1 2
133.0648 264405.7 3
134.0362 233250.2 3
135.0441 2097423.2 28
137.0234 1024700.2 14
139.0542 606294.2 8
140.062 341173.7 4
141.0699 15643250 215
143.0492 340014.4 4
144.057 2642642.8 36
145.0285 1941343 26
145.0649 2638079 36
147.0441 1745735.2 24
147.0804 306174.3 4
149.0234 2928345 40
150.0312 1219528.4 16
150.0465 161280.7 2
151.0543 693214.8 9
152.0621 2201768.5 30
153.0183 25550280 352
155.0492 3298263 45
155.0602 2284465.5 31
157.0649 777733 10
158.0364 82434.1 1
158.0727 167503.2 2
159.0441 1226874 16
159.0805 763551.9 10
160.0519 199108 2
161.0599 89262.3 1
163.039 1117155.8 15
165.0182 634638.2 8
168.057 2852006 39
169.0648 7797369.5 107
170.0728 197895.3 2
171.0441 562834.4 7
172.0519 613341.1 8
173.0599 663911.2 9
174.0676 86602.2 1
175.0755 239066.1 3
178.0263 74885.5 1
179.0491 707429.6 9
179.0605 531049.2 7
181.0649 502512.6 6
183.0288 73522.8 1
183.0441 779230.4 10
184.0521 316276.5 4
185.0597 610266.1 8
186.0675 82478.1 1
187.0392 487083 6
187.0755 650012.1 8
191.0339 441318.9 6
196.0518 375763.2 5
197.0598 6313327.5 87
198.0676 254385.3 3
200.0469 1857541.2 25
201.0548 568928.5 7
203.0336 310470.9 4
208.0514 76308.7 1
211.0389 245971.9 3
213.0547 1495684.1 20
214.0623 83763.9 1
215.0703 1728331.8 23
216.0415 174911.3 2
224.0469 180121.3 2
225.0548 339959.1 4
226.0627 348019.7 4
228.0419 324849.7 4
241.0496 313307.7 4
242.0572 475106.1 6
243.0651 496589.6 6
253.0498 666623.8 9
//
