ACCESSION: MSBNK-RIKEN_NPDepo-CB000246
RECORD_TITLE: Peuarenin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: Peuarenin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₄H₂₆O₉
CH$EXACT_MASS: 458.4694
CH$SMILES: CC1OC1(C)C(=O)OC1c2cc3ccc(=O)oc3cc2OC(C)(C)C1OC(=O)C1(C)OC1C
CH$IUPAC: InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3
CH$LINK: CAS 37975-61-4
CH$LINK: CHEMSPIDER 10254748
CH$LINK: INCHIKEY XVGNCXGTKQLGAI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3766646

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$SPLASH: splash10-0a4i-0001900000-4d890546fe3c839d1488
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  226.4000 144239.4531 22
  226.5000 162469.9688 25
  226.6000 188721.8125 30
  226.7000 239621.2656 38
  226.8000 188138.4375 30
  226.9000 245892.5625 39
  227.0000 286291.2500 46
  227.1000 301313.1875 48
  227.2000 204618.7969 32
  227.3000 245600.9063 39
  227.4000 136655.5938 21
  227.7000 542684.6875 88
  227.8000 177491.8281 28
  242.6000 150364.8906 23
  242.7000 177491.8281 28
  242.8000 171220.5781 27
  242.9000 150219.0469 23
  243.2000 215411.2344 34
  243.3000 164949.3125 26
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  244.5000 218765.6406 35
  244.6000 260914.4844 42
  244.7000 308459.5625 49
  244.8000 356150.4063 57
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  245.0000 253330.6094 40
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  342.4000 534809.0625 87
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  500.2000 145697.9063 23
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  916.4000 258580.9844 41
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  917.0000 405883.1250 66
  917.1000 426447.1563 69
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  917.3000 315022.5000 51
  917.4000 182012.9844 29
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  917.6000 153865.1563 24
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  918.0000 160719.8281 25
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  933.6000 160428.1406 25
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  933.9000 202576.9531 32
  934.0000 146281.2813 23
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  934.3000 181575.4531 28
//