ACCESSION: MSBNK-RIKEN_NPDepo-NGA00249
RECORD_TITLE: 8-Hydroxy-13,14,15,16-tetranor-12-labdanoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-2900200000-85609037a68f77b35157
PK$NUM_PEAK: 290
PK$PEAK: m/z int. rel.int.
  66.2 1.69 1
  66.3 3.68 3
  66.4 5.64 5
  66.5 5.67 5
  67.4 2.23 2
  67.5 4.51 4
  67.6 6.83 6
  67.7 7.58 7
  67.8 6.62 6
  81.6 6.98 6
  81.7 7.28 7
  81.8 7.7 7
  81.9 12.24 12
  82.0 23.53 23
  82.1 36.88 36
  82.2 41.77 41
  82.3 32.84 32
  82.4 16.75 16
  82.5 4.69 4
  82.8 1.98 1
  82.9 2.73 2
  83.0 4.18 4
  83.1 6.44 6
  83.2 8.81 8
  83.3 9.88 9
  83.4 8.7 8
  83.5 6.1 6
  94.6 2.43 2
  94.7 3.76 3
  94.8 5.4 5
  94.9 7.71 7
  95.0 12.37 12
  95.1 19.48 19
  95.2 24.63 24
  95.3 22.35 22
  95.4 13.35 13
  95.5 4.55 4
  108.4 1.9 1
  108.5 4.08 4
  108.6 7.88 7
  108.7 12.03 12
  108.8 13.85 13
  108.9 11.61 11
  109.0 6.99 6
  109.5 4.53 4
  109.6 5.83 5
  109.7 11.14 11
  109.8 19.62 19
  109.9 26.03 26
  110.0 24.46 24
  110.1 15.11 15
  110.2 5.09 5
  119.5 3.37 3
  119.6 5.75 5
  119.7 8.07 8
  119.8 7.98 7
  119.9 5.34 5
  130.2 2.4 2
  130.3 3.58 3
  130.4 4.62 4
  130.5 5.06 5
  130.6 4.7 4
  130.7 3.96 3
  130.8 3.64 3
  130.9 3.92 3
  131.0 4.07 4
  131.1 3.38 3
  131.2 2.24 2
  131.3 1.76 1
  131.4 2.34 2
  131.5 3.3 3
  131.6 3.9 3
  131.7 4.06 4
  131.8 3.88 3
  131.9 3.35 3
  132.0 2.7 2
  132.1 2.5 2
  132.2 2.93 2
  132.3 3.46 3
  132.4 3.51 3
  132.5 3.06 3
  132.6 2.48 2
  132.7 2.33 2
  132.8 2.94 2
  132.9 4.06 4
  133.0 4.92 4
  133.1 4.81 4
  133.2 3.86 3
  133.3 2.98 2
  133.4 2.92 2
  133.5 3.51 3
  133.6 3.93 3
  133.7 3.6 3
  133.8 2.79 2
  133.9 2.18 2
  134.0 2.3 2
  134.1 2.98 2
  134.2 3.58 3
  134.3 3.63 3
  134.4 3.39 3
  134.5 3.76 3
  134.6 5.22 5
  134.7 6.95 6
  134.8 7.46 7
  134.9 6.18 6
  135.0 4.14 4
  139.9 3.02 3
  140.0 4.96 4
  140.1 6.58 6
  140.2 6.97 6
  140.3 5.8 5
  148.2 2.45 2
  148.3 4.07 4
  148.4 5.49 5
  148.5 5.33 5
  148.6 3.78 3
  148.7 2.72 2
  148.8 3.42 3
  148.9 4.82 4
  149.0 5.21 5
  149.1 4.24 4
  149.2 2.93 2
  149.3 2.17 2
  149.4 2.35 2
  149.5 3.41 3
  149.6 4.76 4
  149.7 5.29 5
  152.6 3.35 3
  152.7 5.06 5
  152.8 6.62 6
  152.9 7.19 7
  153.0 6.46 6
  177.7 3.96 3
  177.8 5.38 5
  177.9 6.85 6
  178.0 8.05 8
  178.1 8.32 8
  178.2 7.21 7
  178.3 5.37 5
  190.9 4.95 4
  191.0 5.66 5
  191.1 7.99 7
  191.2 12.89 12
  191.3 18.33 18
  191.4 24.16 24
  191.5 36.39 36
  191.6 57.27 57
  191.7 76.65 76
  191.8 84.72 84
  191.9 86.06 85
  192.0 88.54 88
  192.1 86.93 86
  192.2 70.98 70
  192.3 43.17 43
  192.4 17.31 17
  192.5 3.23 3
  408.6 2.04 2
  408.7 3.62 3
  408.8 4.71 4
  408.9 4.54 4
  409.0 3.44 3
  409.1 2.41 2
  409.2 2.29 2
  409.3 3.12 3
  409.4 4.18 4
  409.5 4.6 4
  409.6 4.03 4
  409.7 2.93 2
  409.8 2.12 2
  409.9 2.18 2
  410.0 2.95 2
  410.1 3.71 3
  410.2 3.82 3
  410.3 3.38 3
  410.4 3.02 3
  410.5 3.14 3
  410.6 3.56 3
  410.7 3.84 3
  410.8 3.66 3
  410.9 3.08 3
  411.0 2.49 2
  411.1 2.37 2
  411.2 2.9 2
  411.3 3.7 3
  411.4 4.18 4
  411.5 3.95 3
  411.6 3.17 3
  411.7 2.46 2
  411.8 2.4 2
  411.9 2.94 2
  412.0 3.48 3
  412.1 3.44 3
  412.2 2.94 2
  412.3 2.54 2
  412.4 2.69 2
  412.5 3.26 3
  412.6 3.72 3
  412.7 3.63 3
  412.8 3.01 3
  412.9 2.39 2
  413.0 2.4 2
  413.1 3.23 3
  413.2 4.24 4
  413.3 4.52 4
  413.4 3.72 3
  413.5 2.46 2
  413.6 1.66 1
  413.7 1.78 1
  413.8 2.5 2
  413.9 3.21 3
  414.0 3.49 3
  414.1 3.28 3
  414.2 2.89 2
  414.3 2.79 2
  414.4 3.33 3
  414.5 4.27 4
  414.6 4.91 4
  414.7 4.65 4
  414.8 3.65 3
  414.9 2.7 2
  415.0 2.48 2
  415.1 2.92 2
  415.2 3.36 3
  415.3 3.36 3
  415.4 3.1 3
  415.5 2.98 2
  415.6 3.16 3
  415.7 3.58 3
  415.8 3.98 3
  415.9 4.03 4
  416.0 3.45 3
  416.1 2.44 2
  416.2 1.75 1
  416.3 1.98 1
  416.4 2.92 2
  416.5 3.77 3
  416.6 3.92 3
  416.7 3.4 3
  416.8 2.82 2
  416.9 2.79 2
  417.0 3.33 3
  417.1 3.78 3
  417.2 3.49 3
  417.3 2.57 2
  417.4 1.8 1
  417.5 1.99 1
  417.6 3.2 3
  417.7 4.65 4
  417.8 5.26 5
  417.9 4.57 4
  509.7 2.01 2
  509.8 3.66 3
  509.9 5.03 5
  510.0 5.17 5
  530.2 2.05 2
  530.3 3.72 3
  530.4 4.89 4
  530.5 4.81 4
  530.6 3.74 3
  530.7 2.57 2
  530.8 2.05 2
  530.9 2.34 2
  531.0 2.9 2
  531.1 3.07 3
  531.2 2.67 2
  531.3 2.18 2
  531.4 2.2 2
  531.5 2.8 2
  531.6 3.47 3
  531.7 3.71 3
  531.8 3.43 3
  531.9 3.03 3
  532.0 2.88 2
  532.1 3.11 3
  532.2 3.52 3
  532.3 3.73 3
  532.4 3.51 3
  532.5 2.9 2
  532.6 2.34 2
  532.7 2.32 2
  532.8 2.97 2
  532.9 3.83 3
  533.0 4.17 4
  533.1 3.63 3
  533.2 2.68 2
  533.3 2.25 2
  533.4 2.83 2
  533.5 3.91 3
  533.6 4.49 4
  533.7 3.99 3
//