ACCESSION: MSBNK-RIKEN_NPDepo-NGA04112
RECORD_TITLE: Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-001i-0903000000-a9ace9561d023e91e00a
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  118.6 2.56 2
  118.7 4.37 4
  118.8 6.4 6
  118.9 7.46 7
  119.0 6.66 6
  119.1 4.4 4
  164.3 2.02 2
  164.4 3.91 3
  164.5 7.52 7
  164.6 11.34 11
  164.7 12.95 12
  164.8 11.35 11
  164.9 8.65 8
  165.0 7.48 7
  165.1 7.64 7
  165.2 6.7 6
  165.3 3.98 3
  178.6 1.82 1
  178.7 3.54 3
  178.8 6.71 6
  178.9 10.23 10
  179.0 11.69 11
  179.1 9.5 9
  179.2 5.1 5
  182.1 1.25 1
  182.2 2.57 2
  182.3 6.53 6
  182.4 12.72 12
  182.5 21.71 21
  182.6 34.54 34
  182.7 54.17 54
  182.8 77.29 77
  182.9 95.35 95
  183.0 99.99 99
  183.1 91.72 91
  183.2 77.83 77
  183.3 61.53 61
  183.4 40.04 39
  183.5 16.56 16
  183.6 1.05 1
  344.3 2.22 2
  344.4 3.46 3
  344.5 6.68 6
  344.6 13.27 13
  344.7 21.14 21
  344.8 26.94 26
  344.9 29.67 29
  345.0 29.63 29
  345.1 25.66 25
  345.2 17.27 17
  345.3 7.83 7
  345.4 2.28 2
  390.4 2.24 2
  390.5 4.04 4
  390.6 6.65 6
  390.7 9.84 9
  390.8 12.1 12
  390.9 12.18 12
  391.0 11.59 11
  391.1 14.23 14
  391.2 18.87 18
  391.3 19.27 19
  391.4 12.64 12
  391.5 4.08 4
//