ACCESSION: MSBNK-UFZ-UF423854
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4238
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$EXACT_MASS: 270.0528
CH$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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.733 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 405.1921
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-003r-0970000000-5c1ad72d644a6f7d8fb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0191 C6H3O- 1 91.0189 1.3
107.0137 C6H3O2- 1 107.0139 -1.29
132.022 C8H4O2- 1 132.0217 2.52
133.0295 C8H5O2- 1 133.0295 0.23
135.0088 C7H3O3- 1 135.0088 0.45
135.0447 C8H7O2- 1 135.0452 -3
151.0035 C7H3O4- 1 151.0037 -0.92
152.0633 C12H8- 1 152.0631 0.97
155.0502 C11H7O- 1 155.0502 -0.02
156.0583 C11H8O- 1 156.0581 1.38
157.0295 C10H5O2- 1 157.0295 0.18
157.0658 C11H9O- 1 157.0659 -0.46
159.0453 C10H7O2- 1 159.0452 0.9
161.0241 C9H5O3- 1 161.0244 -1.95
169.0659 C12H9O- 1 169.0659 -0.12
171.0452 C11H7O2- 1 171.0452 0.45
173.0613 C11H9O2- 1 173.0608 2.63
176.0118 C9H4O4- 1 176.0115 1.38
179.0507 C13H7O- 1 179.0502 2.4
180.0581 C13H8O- 1 180.0581 -0.05
181.0659 C13H9O- 1 181.0659 -0.2
182.0372 C12H6O2- 1 182.0373 -0.46
183.0451 C12H7O2- 1 183.0452 -0.09
195.0448 C13H7O2- 1 195.0452 -1.68
196.053 C13H8O2- 1 196.053 -0.08
197.0607 C13H9O2- 1 197.0608 -0.51
199.0401 C12H7O3- 1 199.0401 0.38
201.0557 C12H9O3- 1 201.0557 -0.15
210.0328 C13H6O3- 1 210.0322 2.52
213.0557 C13H9O3- 1 213.0557 -0.22
223.0402 C14H7O3- 1 223.0401 0.65
224.0478 C14H8O3- 1 224.0479 -0.22
225.0557 C14H9O3- 1 225.0557 -0.07
227.0348 C13H7O4- 1 227.035 -0.61
240.0428 C14H8O4- 1 240.0428 0.05
241.0505 C14H9O4- 1 241.0506 -0.38
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
91.0191 3185.8 15
107.0137 8479.8 40
132.022 5332.7 25
133.0295 51532.8 243
135.0088 13329 62
135.0447 4511.8 21
151.0035 6479.6 30
152.0633 3606.8 17
155.0502 9221.2 43
156.0583 4730.2 22
157.0295 22129.8 104
157.0658 20736.6 97
159.0453 36509.1 172
161.0241 3805.4 17
169.0659 59332.8 279
171.0452 6232.9 29
173.0613 5630.8 26
176.0118 6368.4 30
179.0507 9316.6 43
180.0581 69634.9 328
181.0659 211698.8 999
182.0372 12045 56
183.0451 59104.6 278
195.0448 10450.1 49
196.053 68406.8 322
197.0607 96345.7 454
199.0401 44726.5 211
201.0557 162357.6 766
210.0328 7719.6 36
213.0557 52475.4 247
223.0402 8737.8 41
224.0478 124180.3 586
225.0557 188000.9 887
227.0348 54652.3 257
240.0428 28437.1 134
241.0505 75566.6 356
//
