ACCESSION: MSBNK-RIKEN_NPDepo-CB000238
RECORD_TITLE: Heraclenin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins
CH$NAME: Heraclenin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C16H14O5
CH$EXACT_MASS: 286.287
CH$SMILES: CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12
CH$IUPAC: InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3
CH$LINK: CAS
2880-49-1
CH$LINK: CHEMSPIDER
403059 16905
CH$LINK: INCHIKEY
CTJZWFCPUDPLME-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00957146
CH$LINK: PUBCHEM
CID:182251
AC$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$SPLASH: splash10-0udi-0190000000-6ef80951e9b06b53c6c0
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
130.5000 316351.4688 31
130.6000 447301.9688 44
130.7000 470774.2500 47
130.8000 451251.5000 45
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288.6000 219729.5938 21
//
