ACCESSION: MSBNK-RIKEN_NPDepo-NGA01770
RECORD_TITLE: Aesculin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 340.2894
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: CHEMSPIDER 4444765
CH$LINK: INCHIKEY XHCADAYNFIFUHF-XKNKYKOPSA-N
CH$LINK: PUBCHEM CID:6931338

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$SPLASH: splash10-004i-0900000000-7856f02f42ca0527d5cb
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  178.2 0.35 0
  178.3 1.45 1
  178.4 4.4 4
  178.5 10.24 10
  178.6 20.54 20
  178.7 36.7 36
  178.8 57.78 57
  178.9 79.06 78
  179.0 94.28 94
  179.1 100.0 99
  179.2 96.11 96
  179.3 82.47 82
  179.4 59.18 59
  179.5 31.28 31
  179.6 8.53 8
  179.7 0.0 0
//