ACCESSION: MSBNK-RIKEN_NPDepo-NGA04110
RECORD_TITLE: Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-001i-0900000000-a0e017e5d8ddf20f3278
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  98.3 2.46 2
  98.4 4.15 4
  98.5 7.8 7
  98.6 12.35 12
  98.7 14.98 14
  98.8 13.44 13
  98.9 8.67 8
  99.0 4.09 4
  112.8 2.96 2
  112.9 4.1 4
  113.0 5.86 5
  113.1 7.03 7
  113.2 6.67 6
  113.3 5.16 5
  118.2 1.43 1
  118.3 1.76 1
  118.4 6.85 6
  118.5 18.29 18
  118.6 31.05 31
  118.7 37.56 37
  118.8 35.77 35
  118.9 29.22 29
  119.0 21.01 20
  119.1 12.27 12
  119.2 4.94 4
  130.6 2.78 2
  130.7 4.16 4
  130.8 6.81 6
  130.9 9.34 9
  131.0 9.55 9
  131.1 7.1 7
  131.2 4.13 4
  136.3 1.85 1
  136.4 2.86 2
  136.5 6.59 6
  136.6 14.28 14
  136.7 23.29 23
  136.8 27.2 27
  136.9 22.11 22
  137.0 11.75 11
  137.1 3.56 3
  138.5 1.76 1
  138.6 2.48 2
  138.7 8.42 8
  138.8 21.51 21
  138.9 36.74 36
  139.0 44.95 44
  139.1 41.09 41
  139.2 28.2 28
  139.3 13.99 13
  139.4 4.37 4
  164.3 1.84 1
  164.4 3.56 3
  164.5 8.87 8
  164.6 19.57 19
  164.7 32.33 32
  164.8 38.85 38
  164.9 33.78 33
  165.0 20.86 20
  165.1 8.66 8
  165.2 2.26 2
  182.1 0.76 0
  182.2 1.36 1
  182.3 6.69 6
  182.4 18.87 18
  182.5 33.45 33
  182.6 42.59 42
  182.7 47.59 47
  182.8 60.14 60
  182.9 82.87 82
  183.0 98.29 98
  183.1 88.32 88
  183.2 57.32 57
  183.3 25.81 25
  183.4 8.41 8
  183.5 0.77 0
//