ACCESSION: MSBNK-UFZ-UF423803
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (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$CHROMATOGRAPHY: RETENTION_TIME 22.703 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2
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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00di-0390000000-09228775cac3366ba894
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.79
111.0077 C5H3O3+ 1 111.0077 0.1
119.0488 C8H7O+ 1 119.0491 -2.94
121.0283 C7H5O2+ 1 121.0284 -1.17
131.049 C9H7O+ 1 131.0491 -0.88
133.0282 C8H5O2+ 1 133.0284 -1.88
133.0648 C9H9O+ 1 133.0648 -0.11
145.0282 C9H5O2+ 1 145.0284 -1.39
147.0437 C9H7O2+ 1 147.0441 -2.16
147.0804 C10H11O+ 1 147.0804 -0.25
149.0231 C8H5O3+ 1 149.0233 -1.73
153.0179 C7H5O4+ 1 153.0182 -1.89
157.0646 C11H9O+ 1 157.0648 -1.32
159.0438 C10H7O2+ 1 159.0441 -1.52
165.0181 C8H5O4+ 1 165.0182 -1.08
169.0647 C12H9O+ 1 169.0648 -0.61
173.0594 C11H9O2+ 1 173.0597 -1.62
175.0756 C11H11O2+ 1 175.0754 1.3
177.0175 C9H5O4+ 1 177.0182 -4.27
181.0642 C13H9O+ 1 181.0648 -3.01
183.0438 C12H7O2+ 1 183.0441 -1.65
185.0595 C12H9O2+ 1 185.0597 -1.19
187.0388 C11H7O3+ 1 187.039 -0.94
187.0752 C12H11O2+ 1 187.0754 -0.58
197.0594 C13H9O2+ 1 197.0597 -1.67
201.0545 C12H9O3+ 1 201.0546 -0.54
203.0702 C12H11O3+ 1 203.0703 -0.56
215.0699 C13H11O3+ 1 215.0703 -1.58
225.0544 C14H9O3+ 1 225.0546 -1.12
227.0698 C14H11O3+ 1 227.0703 -1.94
229.0496 C13H9O4+ 1 229.0495 0.41
243.0647 C14H11O4+ 1 243.0652 -1.8
253.0492 C15H9O4+ 1 253.0495 -1.49
271.0597 C15H11O5+ 1 271.0601 -1.62
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
91.0542 6254.2 1
111.0077 14616.2 2
119.0488 9726.8 1
121.0283 22292.8 3
131.049 17611.4 2
133.0282 38050.4 6
133.0648 10726.7 1
145.0282 262755.5 44
147.0437 11929.1 2
147.0804 6375.9 1
149.0231 392073.2 66
153.0179 1449213.2 244
157.0646 9627.7 1
159.0438 272060.6 45
165.0181 63577.9 10
169.0647 28294.7 4
173.0594 25536.6 4
175.0756 7444.9 1
177.0175 6518 1
181.0642 18683.2 3
183.0438 8659.2 1
185.0595 12278.4 2
187.0388 78321 13
187.0752 35592.4 6
197.0594 82574 13
201.0545 19335.2 3
203.0702 13884.7 2
215.0699 1090845.6 184
225.0544 134769.9 22
227.0698 38524 6
229.0496 17475.6 2
243.0647 871748.2 147
253.0492 510703.6 86
271.0597 5910409.5 999
//
