ACCESSION: MSBNK-RIKEN_NPDepo-CB000435
RECORD_TITLE: Austricin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Austricin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₁₈O₄
CH$EXACT_MASS: 262.3083
CH$SMILES: CC1=CC(=O)C2=C(C)C[C@H](O)C3[C@H](C)C(=O)O[C@@H]3C12
CH$IUPAC: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13?,14+/m0/s1
CH$LINK: CAS 10180-88-8
CH$LINK: CHEMSPIDER 89537 5140955
CH$LINK: INCHIKEY YMUOZXZDDBRJEP-GPSNSKMASA-N
CH$LINK: PUBCHEM CID:20105820

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$SPLASH: splash10-03di-0291000000-e7bc9dd980fe5614c538
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  118.4000 78755.6328 25
  118.5000 297958.7813 99
  118.6000 288114.3750 96
  118.7000 266018.9688 88
  118.8000 166918.1719 55
  118.9000 196232.7969 65
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  119.1000 83349.7109 27
  119.2000 96475.6484 31
  119.3000 130603.0938 43
  119.4000 183544.4063 61
  119.5000 90568.9844 29
  120.8000 68911.1719 22
  134.7000 75692.9219 24
  137.3000 73724.0156 23
  141.4000 159042.6563 52
  141.5000 320710.5000 107
  141.6000 378902.0625 127
  141.7000 353744.0000 118
  141.8000 346087.2500 115
  141.9000 291833.3750 97
  142.0000 212640.2188 70
  142.1000 155761.1563 51
  142.2000 145479.1563 48
  149.3000 138478.6719 45
  149.4000 413467.0313 138
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  304.8000 72411.4297 23
  304.9000 89912.6719 29
  305.1000 100194.6563 32
//