ACCESSION: MSBNK-Athens_Univ-AU241962
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.1 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2419
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$EXACT_MASS: 270.0528234
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=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
152-95-4
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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.466 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 59.013
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-014i-0490000000-5c3d7eab899a88eeaeba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3- 1 63.024 -20.82
65.0017 C4HO- 1 65.0033 -24.43
107.0155 C6H3O2- 1 107.0139 15.04
132.0211 C8H4O2- 1 132.0217 -4.22
133.0297 C8H5O2- 1 133.0295 1.77
134.0373 C8H6O2- 1 134.0373 -0.14
135.0077 C7H3O3- 1 135.0088 -7.55
135.0441 C8H7O2- 1 135.0452 -7.65
151.0022 C7H3O4- 1 151.0037 -10.05
153.0194 C7H5O4- 1 153.0193 0.71
155.0533 C11H7O- 1 155.0502 19.58
157.0294 C10H5O2- 1 157.0295 -0.4
159.0441 C10H7O2- 1 159.0452 -6.67
161.0225 C9H5O3- 1 161.0244 -11.75
169.0682 C12H9O- 1 169.0659 13.52
171.048 C11H7O2- 1 171.0452 16.37
180.0582 C13H8O- 1 180.0581 0.84
181.0653 C13H9O- 1 181.0659 -3.52
182.0356 C12H6O2- 1 182.0373 -9.46
183.0454 C12H7O2- 1 183.0452 1.28
196.0531 C13H8O2- 1 196.053 0.74
197.061 C13H9O2- 1 197.0608 0.88
199.0387 C12H7O3- 1 199.0401 -7.05
201.0554 C12H9O3- 1 201.0557 -1.6
213.0527 C13H9O3- 1 213.0557 -14.14
223.0391 C14H7O3- 1 223.0401 -4.41
224.0487 C14H8O3- 1 224.0479 3.43
225.0546 C14H9O3- 1 225.0557 -4.96
227.0333 C13H7O4- 1 227.035 -7.43
239.0317 C14H7O4- 1 239.035 -13.66
240.0424 C14H8O4- 1 240.0428 -1.52
241.048 C14H9O4- 1 241.0506 -10.77
268.0347 C15H8O5- 1 268.0377 -11.34
269.0449 C15H9O5- 1 269.0455 -2.45
270.0475 C14[13]CH9O5- 1 270.0484 -3.1
271.0456 C13[13]C2H9O5- 1 271.0517 -22.42
271.0577 C13[13]C2H9O5- 1 271.0517 22.13
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
63.0227 1628 53
65.0017 796 26
107.0155 364 12
132.0211 1060 35
133.0297 4652 153
134.0373 1012 33
135.0077 320 10
135.0441 1296 42
151.0022 664 21
153.0194 336 11
155.0533 308 10
157.0294 928 30
159.0441 2300 76
161.0225 336 11
169.0682 604 19
171.048 532 17
180.0582 1056 34
181.0653 1536 50
182.0356 320 10
183.0454 1244 41
196.0531 1036 34
197.061 644 21
199.0387 564 18
201.0554 1100 36
213.0527 668 22
223.0391 388 12
224.0487 1224 40
225.0546 1436 47
227.0333 380 12
239.0317 408 13
240.0424 440 14
241.048 532 17
268.0347 440 14
269.0449 30224 999
270.0475 5624 185
271.0456 324 10
271.0577 424 14
//
