ACCESSION: MSBNK-RIKEN_NPDepo-NGA01772
RECORD_TITLE: Aesculin; 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
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$SPLASH: splash10-004i-0904000000-d2df83e707e18c9a7c2a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  178.2 0.86 0
  178.3 2.49 2
  178.4 5.67 5
  178.5 10.6 10
  178.6 18.9 18
  178.7 33.86 33
  178.8 56.01 55
  178.9 79.37 79
  179.0 95.34 95
  179.1 100.0 99
  179.2 94.35 94
  179.3 78.95 78
  179.4 54.31 54
  179.5 26.44 26
  179.6 5.46 5
  179.7 0.0 0
  340.3 1.57 1
  340.4 3.55 3
  340.5 5.77 5
  340.6 8.63 8
  340.7 14.02 14
  340.8 23.52 23
  340.9 35.94 35
  341.0 47.52 47
  341.1 54.55 54
  341.2 55.26 55
  341.3 49.18 49
  341.4 36.66 36
  341.5 20.51 20
  341.6 6.35 6
  341.7 0.0 0
//