ACCESSION: MSBNK-RIKEN_NPDepo-NGA03024
RECORD_TITLE: osthol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-0900000000-e6b7b8519bf81738df05
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  102.4 1.18 1
  102.5 2.7 2
  102.6 5.19 5
  102.7 8.48 8
  102.8 12.23 12
  102.9 15.74 15
  103.0 17.95 17
  103.1 18.22 18
  103.2 16.82 16
  103.3 14.16 14
  103.4 10.32 10
  103.5 5.72 5
  103.6 1.75 1
  130.2 0.48 0
  130.3 2.35 2
  130.4 7.11 7
  130.5 15.89 15
  130.6 29.21 29
  130.7 46.69 46
  130.8 66.48 66
  130.9 84.76 84
  131.0 96.86 96
  131.1 100.0 99
  131.2 94.13 94
  131.3 79.64 79
  131.4 57.01 56
  131.5 30.5 30
  131.6 8.65 8
  131.7 0.01 0
  188.4 1.73 1
  188.5 3.33 3
  188.6 5.68 5
  188.7 9.04 9
  188.8 13.65 13
  188.9 18.84 18
  189.0 22.94 22
  189.1 24.59 24
  189.2 23.53 23
  189.3 20.01 19
  189.4 14.26 14
  189.5 7.49 7
  189.6 1.94 1
//