ACCESSION: MSBNK-RIKEN_NPDepo-CB000309
RECORD_TITLE: isoosajin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pyrans

CH$NAME: isoosajin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₅H₂₄O₅
CH$EXACT_MASS: 404.467
CH$SMILES: CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1
CH$IUPAC: InChI=1S/C25H24O5/c1-24(2)11-9-16-21(29-24)17-10-12-25(3,4)30-23(17)19-20(27)18(13-28-22(16)19)14-5-7-15(26)8-6-14/h5-9,11,13,26H,10,12H2,1-4H3
CH$LINK: CAS 5745-54-0
CH$LINK: CHEMSPIDER 912734
CH$LINK: INCHIKEY FMCWKGDGAHVFMC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1069873

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0pb9-0007900000-a7cc939e114599a95bc5
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  212.5000 479923.1250 41
  212.6000 599515.0625 52
  212.7000 640156.7500 55
  212.8000 659019.1875 57
  212.9000 865145.0000 75
  213.0000 899953.1250 78
  213.1000 776277.6250 67
  213.2000 741664.0625 64
  213.3000 699077.6250 61
  213.4000 537093.9375 46
  330.3000 255129.2969 21
  330.4000 631795.0625 55
  330.5000 910842.8125 79
  330.6000 963152.1250 84
  330.7000 1076521.3750 94
  330.8000 1246283.5000 109
  330.9000 1013905.6250 89
  331.0000 1144581.6250 100
  331.1000 1133108.7500 99
  331.2000 910065.0625 79
  331.3000 741469.6875 64
  331.4000 494118.6875 42
  331.5000 305494.0000 26
  331.6000 266602.3750 22
  331.7000 277880.9375 23
  332.0000 250462.3281 21
  332.1000 263685.5000 22
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  348.4000 7818391.5000 693
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  405.0000 10842024.0000 962
  405.1000 11258359.0000 999
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  406.0000 6024707.5000 534
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  407.1000 2326888.5000 205
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  407.4000 962179.8125 84
  407.5000 440448.1563 38
  407.8000 298299.0625 25
  422.6000 379582.6250 32
  422.7000 382888.4688 33
  422.8000 389305.5625 33
  423.0000 333885.0000 28
  423.1000 285659.3125 24
  423.2000 359164.5000 30
  423.3000 333496.0313 28
  809.0000 272436.1250 23
  1214.3000 336023.9688 28
//