ACCESSION: MSBNK-RIKEN_NPDepo-NGA03021
RECORD_TITLE: osthol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-000i-0920000000-1e72f9e183cd9ccda00b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  188.2 0.24 0
  188.3 1.33 1
  188.4 4.82 4
  188.5 12.04 12
  188.6 23.75 23
  188.7 39.93 39
  188.8 59.49 59
  188.9 79.23 79
  189.0 94.08 93
  189.1 100.0 99
  189.2 95.86 95
  189.3 81.81 81
  189.4 58.84 58
  189.5 31.82 31
  189.6 9.57 9
  189.7 0.34 0
  244.4 0.87 0
  244.5 2.11 2
  244.6 4.18 4
  244.7 7.52 7
  244.8 12.68 12
  244.9 19.21 19
  245.0 25.08 25
  245.1 28.27 28
  245.2 28.21 28
  245.3 25.21 25
  245.4 19.33 19
  245.5 11.4 11
  245.6 4.01 4
//