ACCESSION: MSBNK-UFZ-WANA0496237762PH
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 270.05282342
CH$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.929 min

MS$FOCUSED_ION: BASE_PEAK 192.1389
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5535766
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 3.11.2

PK$SPLASH: splash10-0fr6-3920000000-b43d6221d70cb0f5e981
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.31
  67.018 C4H3O+ 1 67.0178 2.09
  68.9973 C3HO2+ 1 68.9971 2.49
  69.0336 C4H5O+ 1 69.0335 2.03
  81.0338 C5H5O+ 1 81.0335 4.12
  89.0389 C7H5+ 1 89.0386 3.21
  91.0546 C7H7+ 1 91.0542 4.46
  95.0132 C5H3O2+ 1 95.0128 4.98
  105.0339 C7H5O+ 1 105.0335 3.49
  107.0495 C7H7O+ 1 107.0491 3.77
  115.0548 C9H7+ 1 115.0542 4.9
  117.0337 C8H5O+ 1 117.0335 2.09
  117.0703 C9H9+ 1 117.0699 3.71
  119.0497 C8H7O+ 1 119.0491 4.55
  121.0289 C7H5O2+ 1 121.0284 4.04
  131.0497 C9H7O+ 1 131.0491 4.06
  131.0862 C10H11+ 1 131.0855 4.81
  133.0284 C8H5O2+ 1 133.0284 0.17
  135.0445 C8H7O2+ 1 135.0441 3.12
  137.024 C7H5O3+ 1 137.0233 4.69
  141.0705 C11H9+ 1 141.0699 4.44
  144.0575 C10H8O+ 1 144.057 3.44
  145.029 C9H5O2+ 1 145.0284 4.42
  145.0655 C10H9O+ 1 145.0648 4.57
  149.0239 C8H5O3+ 1 149.0233 4.15
  150.0319 C8H6O3+ 1 150.0311 4.73
  152.0626 C12H8+ 1 152.0621 3.76
  153.0189 C7H5O4+ 1 153.0182 4.37
  155.0496 C11H7O+ 1 155.0491 3.13
  157.0655 C11H9O+ 1 157.0648 4.24
  159.0448 C10H7O2+ 1 159.0441 4.9
  163.0392 C9H7O3+ 1 163.039 1.48
  169.0655 C12H9O+ 1 169.0648 4.14
  173.0604 C11H9O2+ 1 173.0597 4.2
  183.0449 C12H7O2+ 1 183.0441 4.65
  187.0397 C11H7O3+ 1 187.039 4.12
  187.0761 C12H11O2+ 1 187.0754 3.83
  191.0345 C10H7O4+ 1 191.0339 3.38
  197.0605 C13H9O2+ 1 197.0597 4.15
  200.0474 C12H8O3+ 1 200.0468 2.93
  213.0553 C13H9O3+ 1 213.0546 3.41
  215.0711 C13H11O3+ 1 215.0703 3.97
  242.0585 C14H10O4+ 1 242.0574 4.71
  243.0661 C14H11O4+ 1 243.0652 3.82
  253.0504 C15H9O4+ 1 253.0495 3.34
  271.0609 C15H11O5+ 1 271.0601 2.92
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  65.0387 4811.9 42
  67.018 7003.8 61
  68.9973 14852.8 131
  69.0336 2428.9 21
  81.0338 2580.9 22
  89.0389 2420.9 21
  91.0546 113049.4 999
  95.0132 2681.2 23
  105.0339 2416.2 21
  107.0495 9570.5 84
  115.0548 7771.3 68
  117.0337 1006.1 8
  117.0703 3553.9 31
  119.0497 32545.6 287
  121.0289 12727 112
  131.0497 10589.1 93
  131.0862 4165.2 36
  133.0284 992.8 8
  135.0445 5884.7 52
  137.024 4550.6 40
  141.0705 32275.3 285
  144.0575 3679.3 32
  145.029 9652.9 85
  145.0655 6385.1 56
  149.0239 20339 179
  150.0319 2350.9 20
  152.0626 3107.4 27
  153.0189 110917.7 980
  155.0496 3760.7 33
  157.0655 1784.7 15
  159.0448 9178.6 81
  163.0392 1396.9 12
  169.0655 31120.4 275
  173.0604 4603 40
  183.0449 4298.7 37
  187.0397 2362 20
  187.0761 5549.4 49
  191.0345 3209.5 28
  197.0605 26635.8 235
  200.0474 6144.3 54
  213.0553 4083.8 36
  215.0711 37983.5 335
  242.0585 2754.8 24
  243.0661 18856.4 166
  253.0504 11424.1 100
  271.0609 12132.2 107
//