ACCESSION: MSBNK-RIKEN_NPDepo-NGA01117
RECORD_TITLE: Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoids, Iridoid monoterpenoids

CH$NAME: Aucubin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₂₂O₉
CH$EXACT_MASS: 346.3372
CH$SMILES: OCC1=C[C@@H](O)[C@@H]2C=COC(OC3OC(CO)C(O)C(O)C3O)[C@H]12
CH$IUPAC: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9?,10+,11?,12?,13?,14?,15?/m0/s1
CH$LINK: CAS 479-98-1
CH$LINK: CHEMSPIDER 82585
CH$LINK: INCHIKEY RJWJHRPNHPHBRN-JKKFXBJFSA-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+Na]+

PK$SPLASH: splash10-014i-0009000000-be6f105dbb071c091e24
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  368.2 0.8 0
  368.3 2.75 2
  368.4 6.21 6
  368.5 10.42 10
  368.6 15.49 15
  368.7 24.06 24
  368.8 39.08 39
  368.9 58.63 58
  369.0 76.8 76
  369.1 90.6 90
  369.2 100.0 99
  369.3 99.81 99
  369.4 81.54 81
  369.5 47.55 47
  369.6 14.49 14
  369.7 0.0 0
//