ACCESSION: MSBNK-Athens_Univ-AU241959
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.498 min
AC$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 269.0454
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$SPLASH: splash10-0159-0980000000-90380f8fb0b9b7691f2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0213 C8H4O2- 1 132.0217 -2.78
133.0294 C8H5O2- 1 133.0295 -0.79
134.0352 C8H6O2- 1 134.0373 -15.79
135.007 C7H3O3- 1 135.0088 -12.8
135.0454 C8H7O2- 1 135.0452 2.15
151.0031 C7H3O4- 1 151.0037 -4.11
154.0433 C11H6O- 1 154.0424 5.87
155.049 C11H7O- 1 155.0502 -8.23
156.0578 C11H8O- 1 156.0581 -1.47
157.0292 C10H5O2- 1 157.0295 -1.8
157.065 C11H9O- 1 157.0659 -5.34
158.036 C10H6O2- 1 158.0373 -8.18
159.0437 C10H7O2- 1 159.0452 -9.04
160.0479 C9[13]CH7O2- 1 160.048 -0.13
169.0646 C12H9O- 1 169.0659 -7.82
171.0437 C11H7O2- 1 171.0452 -8.71
173.0612 C11H9O2- 1 173.0608 2.18
180.057 C13H8O- 1 180.0581 -5.68
181.0662 C13H9O- 1 181.0659 1.55
182.0718 C12[13]CH9O- 1 182.0687 16.8
183.0441 C12H7O2- 1 183.0452 -5.68
184.0497 C12H8O2- 1 184.053 -17.76
195.0473 C13H7O2- 1 195.0452 11.15
196.0518 C13H8O2- 1 196.053 -6.13
197.0612 C13H9O2- 1 197.0608 2.01
199.0382 C12H7O3- 1 199.0401 -9.17
201.0538 C12H9O3- 1 201.0557 -9.59
211.0379 C13H7O3- 1 211.0401 -10.1
213.0552 C13H9O3- 1 213.0557 -2.55
223.0395 C14H7O3- 1 223.0401 -2.69
224.0463 C14H8O3- 1 224.0479 -6.89
225.0541 C14H9O3- 1 225.0557 -7.12
227.0331 C13H7O4- 1 227.035 -8.36
240.0413 C14H8O4- 1 240.0428 -6.11
241.0489 C14H9O4- 1 241.0506 -7.02
268.0393 C15H8O5- 1 268.0377 5.73
269.0446 C15H9O5- 1 269.0455 -3.69
270.0487 C14[13]CH9O5- 1 270.0484 1.36
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
132.0213 1564 104
133.0294 4904 326
134.0352 780 51
135.007 628 41
135.0454 1564 104
151.0031 344 22
154.0433 300 19
155.049 912 60
156.0578 500 33
157.0292 1196 79
157.065 352 23
158.036 440 29
159.0437 3284 218
160.0479 336 22
169.0646 1044 69
171.0437 628 41
173.0612 492 32
180.057 1028 68
181.0662 1484 98
182.0718 332 22
183.0441 1680 111
184.0497 424 28
195.0473 308 20
196.0518 1016 67
197.0612 800 53
199.0382 756 50
201.0538 1588 105
211.0379 312 20
213.0552 532 35
223.0395 524 34
224.0463 1420 94
225.0541 1356 90
227.0331 712 47
240.0413 512 34
241.0489 572 38
268.0393 332 22
269.0446 14992 999
270.0487 2424 161
//
