ACCESSION: MSBNK-Eawag-EQ326509
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3265

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$EXACT_MASS: 270.05282
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)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 446-72-0
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.0599
MS$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 1.9.6

PK$SPLASH: splash10-014i-9200000000-c3580569c07b6affd7e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 1.05
  52.0308 C4H4+ 1 52.0308 0.55
  53.0022 C3HO+ 1 53.0022 0.92
  53.0386 C4H5+ 1 53.0386 0.63
  53.9975 C2NO+ 1 53.9974 0.55
  55.0179 C3H3O+ 1 55.0178 0.89
  61.0073 C5H+ 1 61.0073 0.39
  62.0151 C5H2+ 1 62.0151 0.62
  63.023 C5H3+ 1 63.0229 0.69
  64.0308 C5H4+ 1 64.0308 0.44
  65.0386 C5H5+ 1 65.0386 0.51
  66.0101 C4H2O+ 1 66.01 0.51
  66.0464 C5H6+ 1 66.0464 -0.02
  67.0178 C4H3O+ 1 67.0178 0.13
  67.9893 C3O2+ 1 67.9893 0.43
  68.0258 C4H4O+ 1 68.0257 1.38
  68.9971 C3HO2+ 1 68.9971 0.35
  74.0151 C6H2+ 1 74.0151 0.12
  75.0229 C6H3+ 1 75.0229 -0.09
  76.0307 C6H4+ 1 76.0308 -0.55
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0464 C6H6+ 1 78.0464 0.49
  79.0179 C5H3O+ 1 79.0178 0.24
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0335 C5H5O+ 1 81.0335 0.23
  87.023 C7H3+ 1 87.0229 0.61
  88.0308 C7H4+ 1 88.0308 0.78
  89.0386 C7H5+ 1 89.0386 0.38
  90.01 C6H2O+ 1 90.01 0.15
  90.0465 C7H6+ 1 90.0464 1.43
  91.018 C6H3O+ 1 91.0178 1.64
  91.0543 C7H7+ 1 91.0542 0.59
  92.0257 C6H4O+ 1 92.0257 0.8
  94.0414 C6H6O+ 1 94.0413 0.68
  95.0492 C6H7O+ 1 95.0491 0.62
  98.0152 C8H2+ 1 98.0151 0.8
  99.0229 C8H3+ 1 99.0229 0.24
  101.0386 C8H5+ 1 101.0386 0.33
  102.0465 C8H6+ 1 102.0464 0.67
  103.0543 C8H7+ 1 103.0542 1
  105.0335 C7H5O+ 1 105.0335 -0.01
  105.0448 C6H5N2+ 1 105.0447 0.53
  107.0491 C7H7O+ 1 107.0491 -0.48
  113.0386 C9H5+ 1 113.0386 0.47
  114.0464 C9H6+ 1 114.0464 -0.1
  115.0543 C9H7+ 1 115.0542 0.72
  118.0413 C8H6O+ 1 118.0413 -0.31
  119.049 C8H7O+ 1 119.0491 -1.44
  121.0286 C7H5O2+ 1 121.0284 1.27
  125.0389 C10H5+ 1 125.0386 2.75
  126.0465 C10H6+ 1 126.0464 0.86
  127.0541 C10H7+ 1 127.0542 -0.76
  128.0621 C10H8+ 1 128.0621 0.38
  129.0446 C8H5N2+ 1 129.0447 -0.58
  131.0494 C9H7O+ 1 131.0491 1.67
  132.0573 C9H8O+ 1 132.057 2.68
  138.0464 C11H6+ 1 138.0464 0.13
  139.0543 C11H7+ 1 139.0542 0.53
  140.0619 C11H8+ 1 140.0621 -1.23
  141.0702 C11H9+ 1 141.0699 2.15
  145.065 C10H9O+ 1 145.0648 1.3
  150.0465 C12H6+ 1 150.0464 0.39
  151.0544 C12H7+ 1 151.0542 1.35
  152.0624 C12H8+ 1 152.0621 2.16
  155.0604 C10H7N2+ 1 155.0604 0.1
  168.0568 C12H8O+ 1 168.057 -0.93
  169.0647 C12H9O+ 1 169.0648 -0.36
  179.0606 C12H7N2+ 1 179.0604 1.37
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  50.0151 3780295.5 128
  51.023 4364192.5 148
  52.0308 158027 5
  53.0022 3777159 128
  53.0386 1147337.2 39
  53.9975 536880.5 18
  55.0179 941938.1 32
  61.0073 1193108 40
  62.0151 4799918 163
  63.023 9996834 340
  64.0308 294041.3 10
  65.0386 29331124 999
  66.0101 138867.8 4
  66.0464 185264.4 6
  67.0178 1052980.4 35
  67.9893 341757 11
  68.0258 40702.8 1
  68.9971 11495804 391
  74.0151 2374308.8 80
  75.0229 4820798.5 164
  76.0307 650119.4 22
  77.0386 1741331.2 59
  78.0464 681580.6 23
  79.0179 628181.5 21
  79.0542 151869.2 5
  81.0335 436331.5 14
  87.023 673848.4 22
  88.0308 247017.5 8
  89.0386 8302588 282
  90.01 426599.3 14
  90.0465 372277.6 12
  91.018 293619.3 10
  91.0543 3514768.2 119
  92.0257 71252.6 2
  94.0414 73395 2
  95.0492 3448216.2 117
  98.0152 396095.8 13
  99.0229 387963.8 13
  101.0386 144241.8 4
  102.0465 1254573.1 42
  103.0543 349265.8 11
  105.0335 202839.2 6
  105.0448 1726024 58
  107.0491 134382.6 4
  113.0386 949721.6 32
  114.0464 266493 9
  115.0543 8514517 289
  118.0413 192154.1 6
  119.049 43469.5 1
  121.0286 40513.1 1
  125.0389 74989.8 2
  126.0465 1015770.6 34
  127.0541 215248.9 7
  128.0621 671540.9 22
  129.0446 238852.2 8
  131.0494 160291.4 5
  132.0573 67324.9 2
  138.0464 131802.4 4
  139.0543 4847328.5 165
  140.0619 57185 1
  141.0702 39706.8 1
  145.065 48888.7 1
  150.0465 1040444.3 35
  151.0544 45491 1
  152.0624 262020.5 8
  155.0604 219032.7 7
  168.0568 54338.1 1
  169.0647 238195.9 8
  179.0606 59925.8 2
//