ACCESSION: MSBNK-RIKEN-PR100058
RECORD_TITLE: trans-2-Hexenal; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: trans-2-Hexenal
CH$NAME: trans-2-Hexen-1-al
CH$NAME: trans-2-Propylacrolein
CH$NAME: trans-2-Hexenyl aldehyde
CH$COMPOUND_CLASS: Fatty acyls
CH$FORMULA: C₆H₁₀O
CH$EXACT_MASS: 98.07316
CH$SMILES: CCCC=CC=O
CH$IUPAC: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
CH$LINK: CAS 6728-26-3
CH$LINK: CHEMSPIDER 4444608
CH$LINK: KAPPAVIEW KPC01025
CH$LINK: KEGG C08497
CH$LINK: KNAPSACK C00000351
CH$LINK: LIPIDBANK DLD0002
CH$LINK: LIPIDMAPS LMFA06000002
CH$LINK: PUBCHEM CID:5281168
CH$LINK: INCHIKEY MBDOYVRWFFCFHM-SNAWJCMRSA-N
CH$LINK: COMPTOX DTXSID1041425

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 99.08096
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9000000000-ea4667e9ee10cccddb24
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
81.0533 25.56 412
99.0810 62.01 999
//