ACCESSION: MSBNK-RIKEN_NPDepo-NGA04111
RECORD_TITLE: Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-001i-0900000000-e90df011f70f8eac4146
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  138.4 2.27 2
  138.5 5.58 5
  138.6 13.48 13
  138.7 24.46 24
  138.8 32.71 32
  138.9 32.9 32
  139.0 25.51 25
  139.1 15.69 15
  139.2 7.98 7
  139.3 3.69 3
  164.7 5.51 5
  164.8 13.68 13
  164.9 25.46 25
  165.0 32.1 32
  165.1 29.12 29
  165.2 20.03 20
  165.3 11.05 11
  165.4 5.48 5
  182.2 1.9 1
  182.3 6.21 6
  182.4 20.32 20
  182.5 47.05 47
  182.6 77.61 77
  182.7 97.4 97
  182.8 99.62 99
  182.9 92.22 92
  183.0 87.96 87
  183.1 88.3 88
  183.2 82.01 81
  183.3 60.95 60
  183.4 31.72 31
  183.5 8.57 8
  344.2 2.74 2
  344.3 7.94 7
  344.4 17.66 17
  344.5 25.74 25
  344.6 25.4 25
  344.7 17.2 17
  344.8 8.37 8
//