MassBank Record: NGA01769



 Aesculin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01769
RECORD_TITLE: Aesculin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C15H16O9
COMMENT: Bottle Name:Esculin sesquihydrate
COMMENT: PRIME Parent Name:6,7-Dihydroxycoumarin-6-glucoside
COMMENT: PRIME in-house No.:V0125, Coumarins

CH$NAME: Esculin CH$NAME: Esculoside CH$NAME: Aesculin CH$NAME: Esculetin-6-beta-D-glucopyranoside CH$NAME: Aesculinum CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C15H16O9 CH$EXACT_MASS: 340.28937 CH$SMILES: O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1 CH$IUPAC: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15+/m0/s1 CH$LINK: CAS 531-75-9 CH$LINK: PUBCHEM CID:4444765 CH$LINK: INCHIKEY XHCADAYNFIFUHF-XKNKYKOPSA-N
AC$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$SPLASH: splash10-004i-0900000000-982d1079b26a3f1d3ec1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 178.2 0.41 0 178.3 2.71 2 178.4 7.09 7 178.5 13.04 13 178.6 21.08 21 178.7 33.96 33 178.8 53.46 53 178.9 75.83 75 179.0 93.15 93 179.1 100.0 99 179.2 96.1 96 179.3 82.11 82 179.4 58.39 58 179.5 29.96 29 179.6 7.07 7 179.7 0.0 0 //