ACCESSION: MSBNK-RIKEN_NPDepo-NGA03023
RECORD_TITLE: osthol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: osthol
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₅H₁₆O₃
CH$EXACT_MASS: 244.293
CH$SMILES: COc1ccc2ccc(=O)oc2c1CC=C(C)C
CH$IUPAC: InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
CH$LINK: CAS 484-12-8
CH$LINK: CHEMSPIDER 9811
CH$LINK: INCHIKEY MBRLOUHOWLUMFF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20197507
CH$LINK: PUBCHEM CID:10228

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-bf52337e7d3449b54de5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  130.3 0.72 0
  130.4 2.02 2
  130.5 4.08 4
  130.6 6.88 6
  130.7 10.75 10
  130.8 15.93 15
  130.9 21.52 21
  131.0 25.66 25
  131.1 27.01 26
  131.2 25.44 25
  131.3 21.08 21
  131.4 14.3 14
  131.5 6.8 6
  131.6 1.26 1
  188.2 0.45 0
  188.3 1.71 1
  188.4 5.32 5
  188.5 12.61 12
  188.6 24.1 24
  188.7 39.34 39
  188.8 57.47 57
  188.9 76.49 76
  189.0 92.3 92
  189.1 100.0 99
  189.2 96.05 95
  189.3 79.26 79
  189.4 52.5 52
  189.5 24.23 24
  189.6 4.41 4
  189.7 0.0 0
//