ACCESSION: MSBNK-RIKEN_NPDepo-NGA00250
RECORD_TITLE: 8-Hydroxy-13,14,15,16-tetranor-12-labdanoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Labdane diterpenoids

CH$NAME: 8-Hydroxy-13,14,15,16-tetranor-12-labdanoic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₆H₂₈O₃
CH$EXACT_MASS: 268.3998
CH$SMILES: CC1(C)CCC[C@@]2(C)C1CC[C@@](C)(O)C2CC(=O)O
CH$IUPAC: InChI=1S/C16H28O3/c1-14(2)7-5-8-15(3)11(14)6-9-16(4,19)12(15)10-13(17)18/h11-12,19H,5-10H2,1-4H3,(H,17,18)/t11?,12?,15-,16+/m0/s1
CH$LINK: INCHIKEY ASWLRRLLSBVSOH-UQZDFYISSA-N
CH$LINK: PUBCHEM CID:126961510

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$SPLASH: splash10-0006-0920000000-8e659b14af8062d14eba
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  109.5 2.55 2
  109.6 5.3 5
  109.7 10.93 10
  109.8 17.55 17
  109.9 20.35 20
  110.0 16.45 16
  110.1 8.71 8
  110.2 2.63 2
  188.8 2.13 2
  188.9 3.58 3
  189.0 6.47 6
  189.1 10.18 10
  189.2 12.56 12
  189.3 11.81 11
  189.4 8.55 8
  189.5 5.1 5
  190.5 1.51 1
  190.6 3.23 3
  190.7 7.43 7
  190.8 14.15 14
  190.9 22.96 22
  191.0 32.24 32
  191.1 37.54 37
  191.2 34.16 34
  191.3 23.11 23
  191.6 7.49 7
  191.7 20.02 19
  191.8 45.23 45
  191.9 75.59 75
  192.0 94.61 94
  192.1 92.71 92
  192.2 76.4 76
  192.3 57.32 57
  192.4 39.59 39
  192.5 22.73 22
  192.6 9.11 9
  192.7 1.91 1
  250.5 3.12 3
  250.6 5.31 5
  250.7 9.49 9
  250.8 14.56 14
  250.9 16.84 16
  251.0 13.46 13
  251.1 6.5 6
  251.4 2.08 2
  251.5 5.94 5
  251.6 11.04 11
  251.7 16.0 15
  251.8 18.32 18
  251.9 17.04 17
  252.0 14.73 14
  252.1 15.24 15
  252.2 18.57 18
  252.3 19.86 19
  252.4 15.34 15
  252.5 7.43 7
//