ACCESSION: MSBNK-UFZ-UF416253
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 4162

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 22.733 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$SPLASH: splash10-00lr-0890000000-a5611c3a49da154342cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0191 C6H3O- 1 91.0189 1.97
  107.014 C6H3O2- 1 107.0139 1.13
  132.0215 C8H4O2- 1 132.0217 -1.06
  133.0295 C8H5O2- 1 133.0295 0.11
  135.0089 C7H3O3- 1 135.0088 0.9
  135.0453 C8H7O2- 1 135.0452 0.95
  151.0036 C7H3O4- 1 151.0037 -0.42
  152.0631 C12H8- 1 152.0631 -0.14
  155.0504 C11H7O- 1 155.0502 1.16
  156.058 C11H8O- 1 156.0581 -0.68
  157.0295 C10H5O2- 1 157.0295 0.08
  157.066 C11H9O- 1 157.0659 0.42
  159.0452 C10H7O2- 1 159.0452 0.23
  161.0248 C9H5O3- 1 161.0244 2.13
  169.0659 C12H9O- 1 169.0659 -0.03
  171.045 C11H7O2- 1 171.0452 -0.71
  173.0609 C11H9O2- 1 173.0608 0.69
  176.0117 C9H4O4- 1 176.0115 0.86
  179.0504 C13H7O- 1 179.0502 0.86
  180.0581 C13H8O- 1 180.0581 0.04
  181.0659 C13H9O- 1 181.0659 0.14
  182.0374 C12H6O2- 1 182.0373 0.21
  183.0452 C12H7O2- 1 183.0452 0.07
  195.0454 C13H7O2- 1 195.0452 1.06
  196.053 C13H8O2- 1 196.053 0
  197.0608 C13H9O2- 1 197.0608 0.03
  199.0401 C12H7O3- 1 199.0401 0.31
  201.0557 C12H9O3- 1 201.0557 0.15
  210.0324 C13H6O3- 1 210.0322 0.85
  213.0557 C13H9O3- 1 213.0557 -0.22
  223.0396 C14H7O3- 1 223.0401 -1.95
  224.0479 C14H8O3- 1 224.0479 -0.02
  225.0557 C14H9O3- 1 225.0557 -0.01
  227.0349 C13H7O4- 1 227.035 -0.34
  240.0428 C14H8O4- 1 240.0428 -0.14
  241.0505 C14H9O4- 1 241.0506 -0.38
  269.0454 C15H9O5- 1 269.0455 -0.36
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  91.0191 5250.1 14
  107.014 13745.6 37
  132.0215 5516.8 14
  133.0295 97120.5 262
  135.0089 17311 46
  135.0453 4976.5 13
  151.0036 10488.6 28
  152.0631 7419.2 20
  155.0504 16451.4 44
  156.058 4970.5 13
  157.0295 33874.5 91
  157.066 29064 78
  159.0452 58746 158
  161.0248 6953.8 18
  169.0659 108841.5 293
  171.045 8343.3 22
  173.0609 13976.6 37
  176.0117 13997.2 37
  179.0504 13816.8 37
  180.0581 118755.3 320
  181.0659 335017.1 904
  182.0374 21163.1 57
  183.0452 124258.2 335
  195.0454 20842.2 56
  196.053 112636.4 304
  197.0608 164350.6 443
  199.0401 74016.3 199
  201.0557 262312.8 708
  210.0324 10811 29
  213.0557 89758.1 242
  223.0396 13330.9 35
  224.0479 188051.6 507
  225.0557 287493.1 776
  227.0349 82200.5 221
  240.0428 35775.1 96
  241.0505 127653.3 344
  269.0454 370058.4 999
//