ACCESSION: MSBNK-UFZ-UF423804
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 POSITIVE
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 22.703 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$SPLASH: splash10-0uxr-0790000000-752271144b920ef9dcdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0386 C7H5+ 1 89.0386 0.37
  91.0539 C7H7+ 1 91.0542 -3.22
  109.0282 C6H5O2+ 1 109.0284 -2.31
  111.0075 C5H3O3+ 1 111.0077 -1.83
  115.0541 C9H7+ 1 115.0542 -1.1
  119.049 C8H7O+ 1 119.0491 -1.47
  121.0283 C7H5O2+ 1 121.0284 -0.98
  131.049 C9H7O+ 1 131.0491 -0.99
  133.0283 C8H5O2+ 1 133.0284 -0.5
  133.0647 C9H9O+ 1 133.0648 -0.45
  141.0701 C11H9+ 1 141.0699 1.29
  145.0283 C9H5O2+ 1 145.0284 -1.07
  147.0438 C9H7O2+ 1 147.0441 -1.64
  147.0805 C10H11O+ 1 147.0804 0.37
  149.0231 C8H5O3+ 1 149.0233 -1.22
  153.018 C7H5O4+ 1 153.0182 -1.59
  157.0648 C11H9O+ 1 157.0648 -0.15
  159.0438 C10H7O2+ 1 159.0441 -1.42
  165.0181 C8H5O4+ 1 165.0182 -1.08
  169.0646 C12H9O+ 1 169.0648 -0.97
  173.0595 C11H9O2+ 1 173.0597 -1.09
  175.0748 C11H11O2+ 1 175.0754 -3.23
  177.0184 C9H5O4+ 1 177.0182 1.16
  181.0645 C13H9O+ 1 181.0648 -1.41
  183.0437 C12H7O2+ 1 183.0441 -1.74
  185.0597 C12H9O2+ 1 185.0597 -0.2
  187.0388 C11H7O3+ 1 187.039 -0.86
  187.0751 C12H11O2+ 1 187.0754 -1.15
  197.0595 C13H9O2+ 1 197.0597 -0.9
  200.046 C12H8O3+ 1 200.0468 -4.11
  201.0545 C12H9O3+ 1 201.0546 -0.54
  203.0701 C12H11O3+ 1 203.0703 -0.71
  215.07 C13H11O3+ 1 215.0703 -1.15
  225.0543 C14H9O3+ 1 225.0546 -1.32
  226.0617 C14H10O3+ 1 226.0624 -3.29
  227.07 C14H11O3+ 1 227.0703 -1.27
  229.0494 C13H9O4+ 1 229.0495 -0.53
  243.0649 C14H11O4+ 1 243.0652 -1.29
  253.0492 C15H9O4+ 1 253.0495 -1.49
  271.0598 C15H11O5+ 1 271.0601 -1.28
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  89.0386 9092.9 4
  91.0539 8645.3 4
  109.0282 5692.5 2
  111.0075 14896.1 7
  115.0541 7137.7 3
  119.049 20124.1 10
  121.0283 32623.8 16
  131.049 19255.1 9
  133.0283 45749.1 23
  133.0647 19093.1 9
  141.0701 5429.9 2
  145.0283 374710.7 192
  147.0438 14352.6 7
  147.0805 7170.5 3
  149.0231 555561.2 284
  153.018 1948900.5 999
  157.0648 11385.2 5
  159.0438 385872.9 197
  165.0181 96810.5 49
  169.0646 48942.1 25
  173.0595 38378.5 19
  175.0748 6644.5 3
  177.0184 9270.1 4
  181.0645 28508.8 14
  183.0437 10848.5 5
  185.0597 16518.1 8
  187.0388 112087.1 57
  187.0751 53465.1 27
  197.0595 112171.5 57
  200.046 4567.1 2
  201.0545 34104.9 17
  203.0701 23702.8 12
  215.07 1518578.8 778
  225.0543 193118.4 98
  226.0617 4279.8 2
  227.07 50260.4 25
  229.0494 26477.8 13
  243.0649 1230938 630
  253.0492 697293.4 357
  271.0598 896644.7 459
//