ACCESSION: MSBNK-UFZ-WANA0496213166PH
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0uxu-1950000000-c5eaa590d12de6a68417
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.91
  67.0177 C4H3O+ 1 67.0178 -2.35
  68.997 C3HO2+ 1 68.9971 -1.6
  81.0336 C5H5O+ 1 81.0335 1.49
  89.0385 C7H5+ 1 89.0386 -0.48
  91.0542 C7H7+ 1 91.0542 0.1
  95.0127 C5H3O2+ 1 95.0128 -0.32
  103.0544 C8H7+ 1 103.0542 2
  105.0336 C7H5O+ 1 105.0335 1.16
  107.0491 C7H7O+ 1 107.0491 -0.07
  109.0284 C6H5O2+ 1 109.0284 0
  111.0077 C5H3O3+ 1 111.0077 0.15
  115.0542 C9H7+ 1 115.0542 -0.6
  117.0335 C8H5O+ 1 117.0335 0.33
  117.0701 C9H9+ 1 117.0699 1.76
  118.0416 C8H6O+ 1 118.0413 2.79
  119.0492 C8H7O+ 1 119.0491 0.45
  121.0285 C7H5O2+ 1 121.0284 0.39
  128.062 C10H8+ 1 128.0621 -0.21
  129.0698 C10H9+ 1 129.0699 -0.91
  131.0492 C9H7O+ 1 131.0491 0.1
  131.0855 C10H11+ 1 131.0855 -0.31
  133.0285 C8H5O2+ 1 133.0284 0.75
  133.0646 C9H9O+ 1 133.0648 -1.73
  135.0441 C8H7O2+ 1 135.0441 0.52
  137.0233 C7H5O3+ 1 137.0233 0.13
  141.0699 C11H9+ 1 141.0699 0.22
  144.0572 C10H8O+ 1 144.057 1.85
  145.0284 C9H5O2+ 1 145.0284 0.21
  145.0648 C10H9O+ 1 145.0648 0.15
  147.0441 C9H7O2+ 1 147.0441 0.41
  147.0804 C10H11O+ 1 147.0804 0.04
  149.0234 C8H5O3+ 1 149.0233 0.26
  150.0311 C8H6O3+ 1 150.0311 -0.26
  152.0623 C12H8+ 1 152.0621 1.76
  153.0183 C7H5O4+ 1 153.0182 0.38
  155.0492 C11H7O+ 1 155.0491 0.47
  157.0647 C11H9O+ 1 157.0648 -0.81
  159.0441 C10H7O2+ 1 159.0441 0.3
  163.0391 C9H7O3+ 1 163.039 1.01
  165.0183 C8H5O4+ 1 165.0182 0.6
  168.0566 C12H8O+ 1 168.057 -2.47
  169.0649 C12H9O+ 1 169.0648 0.44
  173.0598 C11H9O2+ 1 173.0597 0.76
  175.0755 C11H11O2+ 1 175.0754 0.75
  181.0647 C13H9O+ 1 181.0648 -0.33
  183.0442 C12H7O2+ 1 183.0441 0.81
  185.0599 C12H9O2+ 1 185.0597 0.9
  187.0392 C11H7O3+ 1 187.039 1.19
  187.0754 C12H11O2+ 1 187.0754 0.08
  191.0342 C10H7O4+ 1 191.0339 1.63
  197.0597 C13H9O2+ 1 197.0597 0.12
  200.0468 C12H8O3+ 1 200.0468 0.03
  201.0547 C12H9O3+ 1 201.0546 0.34
  213.0546 C13H9O3+ 1 213.0546 -0.02
  215.0703 C13H11O3+ 1 215.0703 0.21
  225.0547 C14H9O3+ 1 225.0546 0.26
  227.0702 C14H11O3+ 1 227.0703 -0.33
  229.05 C13H9O4+ 1 229.0495 2.12
  242.0574 C14H10O4+ 1 242.0574 0.24
  243.0652 C14H11O4+ 1 243.0652 0.18
  253.0496 C15H9O4+ 1 253.0495 0.14
  271.0601 C15H11O5+ 1 271.0601 -0.12
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  65.0384 2919.1 11
  67.0177 9910.4 39
  68.997 23038.2 90
  81.0336 2707.1 10
  89.0385 3537.6 13
  91.0542 133889.2 527
  95.0127 5106.5 20
  103.0544 2414.3 9
  105.0336 4857.3 19
  107.0491 12072.3 47
  109.0284 3058.7 12
  111.0077 8912 35
  115.0542 4218.5 16
  117.0335 2012.3 7
  117.0701 4299.3 16
  118.0416 1062.3 4
  119.0492 57811.7 227
  121.0285 19258.3 75
  128.062 3012.3 11
  129.0698 6061.1 23
  131.0492 16311.1 64
  131.0855 6536.2 25
  133.0285 2868.4 11
  133.0646 2952.4 11
  135.0441 7520.7 29
  137.0233 7136.6 28
  141.0699 36546 143
  144.0572 3928 15
  145.0284 36726.5 144
  145.0648 12661.2 49
  147.0441 11901.6 46
  147.0804 6943.7 27
  149.0234 63557.5 250
  150.0311 5374.7 21
  152.0623 2952 11
  153.0183 253709.3 999
  155.0492 4636.3 18
  157.0647 4748.3 18
  159.0441 28331.3 111
  163.0391 2329.2 9
  165.0183 22198.7 87
  168.0566 1469.2 5
  169.0649 64299.2 253
  173.0598 11918.5 46
  175.0755 6396.7 25
  181.0647 2680.9 10
  183.0442 9521.5 37
  185.0599 4432.3 17
  187.0392 9762.9 38
  187.0754 21572.4 84
  191.0342 3727.2 14
  197.0597 65106.5 256
  200.0468 9588.6 37
  201.0547 8291.9 32
  213.0546 5964.6 23
  215.0703 171110.9 673
  225.0547 14294.2 56
  227.0702 2884.9 11
  229.05 2405.7 9
  242.0574 4850.6 19
  243.0652 99468.4 391
  253.0496 52884.1 208
  271.0601 140988 555
//