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MassBank Record: PR100052

Hexylamine; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100052
RECORD_TITLE: Hexylamine; 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$NAME: Hexylamine
CH$NAME: 1-Aminohexane
CH$NAME: 1-Hexanamine
CH$COMPOUND_CLASS: Amine
CH$FORMULA: C6H15N
CH$EXACT_MASS: 101.12045
CH$SMILES: CCCCCCN
CH$IUPAC: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
CH$LINK: CAS 111-26-2
CH$LINK: CHEMSPIDER 7811
CH$LINK: KEGG C08306
CH$LINK: KNAPSACK C00001413
CH$LINK: PUBCHEM CID:8102
CH$LINK: INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021930

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 102.12824
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-3900000000-b8bc4ff133d8a7f0e5f9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  57.0717 24.53 67
  85.1023 122.9 337
  102.1282 363.9 999
//

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