ACCESSION: MSBNK-Eawag-EQ326554
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 269.0453
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
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$SPLASH: splash10-0159-1950000000-e2dfe33be49873b2975d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0241 C5H3- 1 63.024 0.58
  65.0033 C4HO- 1 65.0033 0.33
  67.019 C4H3O- 1 67.0189 0.32
  68.9982 C3HO2- 1 68.9982 0.39
  75.0241 C6H3- 1 75.024 0.62
  83.0139 C4H3O2- 1 83.0139 0.57
  89.0033 C6HO- 1 89.0033 0.13
  89.0396 C7H5- 1 89.0397 -0.72
  91.0189 C6H3O- 1 91.0189 0.02
  93.0346 C6H5O- 1 93.0346 0.45
  95.0502 C6H7O- 1 95.0502 -0.51
  105.0346 C7H5O- 1 105.0346 0.4
  107.0139 C6H3O2- 1 107.0139 0.25
  109.0294 C6H5O2- 1 109.0295 -0.76
  117.0346 C8H5O- 1 117.0346 0.36
  119.0504 C8H7O- 1 119.0502 1.19
  123.0452 C7H7O2- 1 123.0452 0.46
  127.0553 C10H7- 1 127.0553 -0.03
  129.0347 C9H5O- 1 129.0346 0.87
  130.0423 C9H6O- 1 130.0424 -0.72
  131.0502 C9H7O- 1 131.0502 -0.14
  132.0217 C8H4O2- 1 132.0217 0.24
  133.0296 C8H5O2- 1 133.0295 0.5
  134.0373 C8H6O2- 1 134.0373 -0.51
  135.0088 C7H3O3- 1 135.0088 0.17
  135.0452 C8H7O2- 1 135.0452 0.35
  141.0347 C10H5O- 1 141.0346 0.51
  141.0708 C11H9- 1 141.071 -1.45
  143.0502 C10H7O- 1 143.0502 -0.27
  145.0295 C9H5O2- 1 145.0295 -0.02
  145.0659 C10H9O- 1 145.0659 0.22
  148.0168 C8H4O3- 1 148.0166 1.54
  151.0037 C7H3O4- 1 151.0037 -0.08
  152.0631 C12H8- 1 152.0631 -0.12
  153.0192 C7H5O4- 1 153.0193 -0.73
  153.0711 C12H9- 1 153.071 1.15
  154.0426 C11H6O- 1 154.0424 1.21
  155.0503 C11H7O- 1 155.0502 0.59
  156.058 C11H8O- 1 156.0581 -0.34
  157.0295 C10H5O2- 1 157.0295 0.04
  157.0659 C11H9O- 1 157.0659 -0.25
  158.0373 C10H6O2- 1 158.0373 0.08
  159.0452 C10H7O2- 1 159.0452 0.3
  161.0244 C9H5O3- 1 161.0244 -0.05
  167.0503 C12H7O- 1 167.0502 0.19
  168.0582 C12H8O- 1 168.0581 0.51
  169.0659 C12H9O- 1 169.0659 0.3
  171.0452 C11H7O2- 1 171.0452 0.33
  172.0529 C11H8O2- 1 172.053 -0.45
  173.0607 C11H9O2- 1 173.0608 -0.36
  176.0115 C9H4O4- 1 176.0115 0.07
  179.0501 C13H7O- 1 179.0502 -0.72
  180.0582 C13H8O- 1 180.0581 0.48
  181.066 C13H9O- 1 181.0659 0.51
  182.0373 C12H6O2- 1 182.0373 -0.21
  183.0451 C12H7O2- 1 183.0452 -0.29
  185.0609 C12H9O2- 1 185.0608 0.42
  195.0451 C13H7O2- 1 195.0452 -0.37
  196.053 C13H8O2- 1 196.053 0.26
  197.0608 C13H9O2- 1 197.0608 0.03
  198.0323 C12H6O3- 1 198.0322 0.49
  199.0401 C12H7O3- 1 199.0401 0.11
  200.0481 C12H8O3- 1 200.0479 1.19
  201.0558 C12H9O3- 1 201.0557 0.21
  207.0454 C14H7O2- 1 207.0452 1.1
  208.0532 C14H8O2- 1 208.053 0.92
  210.0323 C13H6O3- 1 210.0322 0.27
  211.0402 C13H7O3- 1 211.0401 0.72
  212.0478 C13H8O3- 1 212.0479 -0.44
  213.0558 C13H9O3- 1 213.0557 0.2
  223.0401 C14H7O3- 1 223.0401 0.1
  224.048 C14H8O3- 1 224.0479 0.35
  225.0558 C14H9O3- 1 225.0557 0.45
  226.0272 C13H6O4- 1 226.0272 0.37
  227.0351 C13H7O4- 1 227.035 0.43
  239.0352 C14H7O4- 1 239.035 0.83
  240.0429 C14H8O4- 1 240.0428 0.26
  241.0507 C14H9O4- 1 241.0506 0.28
  267.0298 C15H7O5- 1 267.0299 -0.29
  268.0377 C15H8O5- 1 268.0377 -0.01
  269.0457 C15H9O5- 1 269.0455 0.64
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  63.0241 16267949 221
  65.0033 9380044 127
  67.019 461035.5 6
  68.9982 425425.8 5
  75.0241 283371.2 3
  83.0139 1692084.9 22
  89.0033 2265540.5 30
  89.0396 377826.8 5
  91.0189 7375900.5 100
  93.0346 235268.7 3
  95.0502 213362.4 2
  105.0346 270089.3 3
  107.0139 13115452 178
  109.0294 483542.4 6
  117.0346 1579236.1 21
  119.0504 324704.4 4
  123.0452 2310672.8 31
  127.0553 88351.9 1
  129.0347 324721.7 4
  130.0423 452000.1 6
  131.0502 1521583.4 20
  132.0217 3142546 42
  133.0296 39429360 535
  134.0373 407340.9 5
  135.0088 4320829.5 58
  135.0452 8746790 118
  141.0347 646716.7 8
  141.0708 139178.1 1
  143.0502 1051399.5 14
  145.0295 341629.3 4
  145.0659 389276.8 5
  148.0168 317752 4
  151.0037 2875921.2 39
  152.0631 560619.6 7
  153.0192 264625.9 3
  153.0711 193149 2
  154.0426 491526.8 6
  155.0503 4239958 57
  156.058 1432227.6 19
  157.0295 6155066.5 83
  157.0659 2013136.5 27
  158.0373 669650.8 9
  159.0452 16079624 218
  161.0244 1414987.9 19
  167.0503 1228916.6 16
  168.0582 1064609.2 14
  169.0659 5622556.5 76
  171.0452 2343318 31
  172.0529 187908.3 2
  173.0607 2099749.5 28
  176.0115 851891.3 11
  179.0501 367702.6 4
  180.0582 9138565 124
  181.066 11854739 161
  182.0373 2341020 31
  183.0451 11453071 155
  185.0609 780853.6 10
  195.0451 1720445.6 23
  196.053 5496739 74
  197.0608 5307848 72
  198.0323 471051.5 6
  199.0401 4203475 57
  200.0481 192631.4 2
  201.0558 9645389 131
  207.0454 205800.5 2
  208.0532 420196.5 5
  210.0323 347560 4
  211.0402 518937 7
  212.0478 350487.1 4
  213.0558 4123327.8 56
  223.0401 2407897.8 32
  224.048 11201256 152
  225.0558 6293269.5 85
  226.0272 232009.8 3
  227.0351 2730162.5 37
  239.0352 960355.1 13
  240.0429 2619433.5 35
  241.0507 2748856.2 37
  267.0298 239506 3
  268.0377 1330460 18
  269.0457 73503480 999
//