ACCESSION: MSBNK-RIKEN-PR100376
RECORD_TITLE: Sabinene; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Sabinene
CH$NAME: Sabinen
CH$NAME: Thuj-4(10)-ene
CH$NAME: 1-Isopropyl-4-methylenebicyclo(3.1.0)hexane
CH$COMPOUND_CLASS: Prenol Lipids; Isoprenoids
CH$FORMULA: C₁₀H₁₆
CH$EXACT_MASS: 136.12520
CH$SMILES: CC(C)[C@@](C2)(C1)[C@@H]([C@@](=C)C2)1
CH$IUPAC: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
CH$LINK: CAS 3387-41-5
CH$LINK: CHEMSPIDER 17769
CH$LINK: KEGG C16777
CH$LINK: KNAPSACK C00000857
CH$LINK: PUBCHEM CID:18818
CH$LINK: INCHIKEY NDVASEGYNIMXJL-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 137.13299
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-9100000000-7f309ac992161e31f610
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0739 52.69 154
  66.0822 161.5 471
  77.0802 34.97 102
  94.0918 342.9 999
  122.1019 83.61 244
  137.1330 20.28 59
//