ACCESSION: MSBNK-RIKEN_NPDepo-NGA00251
RECORD_TITLE: 8-Hydroxy-13,14,15,16-tetranor-12-labdanoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0f6x-0890000000-d33f649f7fc40f0ab1c9
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  191.0 3.29 3
  191.1 5.19 5
  191.2 7.81 7
  191.3 8.73 8
  191.4 7.14 7
  191.5 9.08 9
  191.6 24.67 24
  191.7 55.1 55
  191.8 85.44 85
  191.9 97.14 97
  192.0 86.11 86
  192.1 63.91 63
  192.2 43.22 43
  192.3 27.77 27
  192.4 15.69 15
  192.5 6.3 6
  233.4 1.53 1
  233.5 4.41 4
  233.6 10.04 10
  233.7 15.45 15
  233.8 16.46 16
  233.9 13.26 13
  234.0 11.49 11
  234.1 15.22 15
  234.2 20.8 20
  234.3 20.97 20
  234.4 14.09 14
  234.5 5.56 5
  251.4 2.57 2
  251.5 6.37 6
  251.6 12.36 12
  251.7 20.08 20
  251.8 29.84 29
  251.9 42.65 42
  252.0 56.38 56
  252.1 62.81 62
  252.2 54.37 54
  252.3 34.44 34
  252.4 15.25 15
  252.5 6.31 6
  268.5 2.1 2
  268.6 4.9 4
  268.7 10.24 10
  268.8 15.26 15
  268.9 15.64 15
  269.0 10.63 10
  269.1 4.29 4
//