MassBank Record: MSBNK-RIKEN_NPDepo-NGA03021
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
//