ACCESSION: MSBNK-UFZ-UF423802
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0fr6-2920000000-e988d098144d69e2ab01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0385 C7H5+ 1 89.0386 -0.49
  91.0541 C7H7+ 1 91.0542 -1.63
  95.0127 C5H3O2+ 1 95.0128 -0.61
  105.0333 C7H5O+ 1 105.0335 -1.78
  105.0699 C8H9+ 1 105.0699 0.17
  107.049 C7H7O+ 1 107.0491 -1.23
  109.0283 C6H5O2+ 1 109.0284 -0.63
  111.0076 C5H3O3+ 1 111.0077 -0.8
  115.0541 C9H7+ 1 115.0542 -1.5
  117.0698 C9H9+ 1 117.0699 -0.6
  119.049 C8H7O+ 1 119.0491 -1.27
  121.0283 C7H5O2+ 1 121.0284 -1.23
  128.0619 C10H8+ 1 128.0621 -1.13
  129.0697 C10H9+ 1 129.0699 -1.62
  131.049 C9H7O+ 1 131.0491 -1.34
  131.0854 C10H11+ 1 131.0855 -1.29
  133.0281 C8H5O2+ 1 133.0284 -2.57
  133.0646 C9H9O+ 1 133.0648 -1.71
  135.044 C8H7O2+ 1 135.0441 -0.66
  137.0232 C7H5O3+ 1 137.0233 -0.65
  141.0697 C11H9+ 1 141.0699 -1.3
  145.0283 C9H5O2+ 1 145.0284 -0.97
  145.0647 C10H9O+ 1 145.0648 -0.92
  147.0439 C9H7O2+ 1 147.0441 -0.92
  147.0804 C10H11O+ 1 147.0804 -0.35
  149.0232 C8H5O3+ 1 149.0233 -1.12
  152.0619 C12H8+ 1 152.0621 -1
  153.0181 C7H5O4+ 1 153.0182 -1.19
  155.0489 C11H7O+ 1 155.0491 -1.35
  157.0646 C11H9O+ 1 157.0648 -1.51
  159.0439 C10H7O2+ 1 159.0441 -0.84
  159.0803 C11H11O+ 1 159.0804 -0.9
  165.0181 C8H5O4+ 1 165.0182 -0.89
  169.0646 C12H9O+ 1 169.0648 -1.06
  173.0596 C11H9O2+ 1 173.0597 -0.56
  175.075 C11H11O2+ 1 175.0754 -2.09
  178.0258 C9H6O4+ 1 178.0261 -1.62
  181.0646 C13H9O+ 1 181.0648 -0.82
  183.0286 C8H7O5+ 1 183.0288 -1.08
  183.044 C12H7O2+ 1 183.0441 -0.32
  185.0598 C12H9O2+ 1 185.0597 0.46
  187.0386 C11H7O3+ 1 187.039 -1.76
  187.0752 C12H11O2+ 1 187.0754 -0.91
  191.0338 C10H7O4+ 1 191.0339 -0.28
  197.0595 C13H9O2+ 1 197.0597 -1.21
  200.0466 C12H8O3+ 1 200.0468 -0.9
  201.0546 C12H9O3+ 1 201.0546 -0.08
  211.0389 C13H7O3+ 1 211.039 -0.31
  213.0542 C13H9O3+ 1 213.0546 -1.84
  215.07 C13H11O3+ 1 215.0703 -1.15
  225.0544 C14H9O3+ 1 225.0546 -0.98
  226.0625 C14H10O3+ 1 226.0624 0.29
  227.0708 C14H11O3+ 1 227.0703 2.49
  228.0413 C13H8O4+ 1 228.0417 -1.71
  229.05 C13H9O4+ 1 229.0495 2.21
  241.0493 C14H9O4+ 1 241.0495 -0.91
  242.057 C14H10O4+ 1 242.0574 -1.48
  243.065 C14H11O4+ 1 243.0652 -0.79
  253.0494 C15H9O4+ 1 253.0495 -0.53
  271.0599 C15H11O5+ 1 271.0601 -0.83
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  89.0385 27988.9 26
  91.0541 1053059.6 999
  95.0127 27963.3 26
  105.0333 17832.6 16
  105.0699 9615.4 9
  107.049 100107.1 94
  109.0283 15003.8 14
  111.0076 24791 23
  115.0541 108206.8 102
  117.0698 34166.4 32
  119.049 281500.9 267
  121.0283 131347.3 124
  128.0619 28611.8 27
  129.0697 28584.5 27
  131.049 106492 101
  131.0854 35512.8 33
  133.0281 5626.3 5
  133.0646 7700.6 7
  135.044 48033.8 45
  137.0232 27429 26
  141.0697 340094.1 322
  145.0283 83452.1 79
  145.0647 52411 49
  147.0439 52893.2 50
  147.0804 25046.4 23
  149.0232 153038.5 145
  152.0619 29113.1 27
  153.0181 1039917.5 986
  155.0489 58289.4 55
  157.0646 18074.2 17
  159.0439 80566.6 76
  159.0803 40872.5 38
  165.0181 54495.7 51
  169.0646 294413.5 279
  173.0596 39253.6 37
  175.075 20873.2 19
  178.0258 8500.6 8
  181.0646 13102.7 12
  183.0286 7100.6 6
  183.044 47260.7 44
  185.0598 21112 20
  187.0386 26325.2 24
  187.0752 55699.9 52
  191.0338 30485.7 28
  197.0595 321218.5 304
  200.0466 69912.4 66
  201.0546 29226.7 27
  211.0389 13315 12
  213.0542 45670.7 43
  215.07 318100.4 301
  225.0544 36680.1 34
  226.0625 19952 18
  227.0708 4944.9 4
  228.0413 17940.3 17
  229.05 7544.6 7
  241.0493 9308.7 8
  242.057 32235.4 30
  243.065 150615.2 142
  253.0494 131729.1 124
  271.0599 110053.9 104
//