ACCESSION: MSBNK-RIKEN_NPDepo-NGA00252
RECORD_TITLE: 8-Hydroxy-13,14,15,16-tetranor-12-labdanoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0390000000-6cf14263fed21c0761ec
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  190.8 3.48 3
  190.9 4.97 4
  191.0 7.96 7
  191.1 9.72 9
  191.2 8.23 8
  191.3 4.88 4
  191.6 4.22 4
  191.7 6.39 6
  191.8 11.57 11
  191.9 22.57 22
  192.0 38.07 38
  192.1 50.74 50
  192.2 52.03 51
  192.3 40.05 40
  192.4 21.96 21
  192.5 7.61 7
  233.6 3.49 3
  233.7 5.32 5
  233.8 10.21 10
  233.9 16.91 16
  234.0 22.3 22
  234.1 24.41 24
  234.2 23.13 23
  234.3 18.62 18
  234.4 11.77 11
  234.5 5.35 5
  251.5 1.66 1
  251.6 7.95 7
  251.7 22.47 22
  251.8 41.89 41
  251.9 58.72 58
  252.0 71.28 71
  252.1 85.25 85
  252.2 99.24 99
  252.3 97.93 97
  252.4 71.41 71
  252.5 32.39 32
  252.6 4.11 4
  268.7 3.87 3
  268.8 5.06 5
  268.9 7.1 7
  269.0 10.79 10
  269.1 16.12 16
  269.2 19.88 19
  269.3 17.96 17
  269.4 10.97 10
  269.5 4.41 4
//