ACCESSION: MSBNK-RIKEN_NPDepo-NGA01771
RECORD_TITLE: Aesculin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-004i-0900000000-461d37788cf1320107cc
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  178.2 0.61 0
  178.3 2.36 2
  178.4 5.91 5
  178.5 11.13 11
  178.6 18.86 18
  178.7 31.8 31
  178.8 51.42 51
  178.9 73.92 73
  179.0 91.94 91
  179.1 100.0 99
  179.2 95.87 95
  179.3 78.62 78
  179.4 50.78 50
  179.5 21.6 21
  179.6 2.3 2
  340.8 2.75 2
  340.9 4.1 4
  341.0 5.63 5
  341.1 6.79 6
  341.2 6.96 6
  341.3 5.88 5
  341.4 3.9 3
  341.5 1.79 1
//