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MassBank Record: PT100890

hexan-1-amine, 1-Hexanamine, 1-Aminohexane, Hexylamine; LC-ESI-QTOF; MS2

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

ACCESSION: PT100890
RECORD_TITLE: hexan-1-amine, 1-Hexanamine, 1-Aminohexane, Hexylamine; LC-ESI-QTOF; MS2
DATE: 2008.07.24
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: hexan-1-amine
CH$NAME: 1-Hexanamine
CH$NAME: 1-Aminohexane
CH$NAME: Hexylamine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Hexylamine
CH$FORMULA: C6H15N
CH$EXACT_MASS: 101.193
CH$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: INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 102.12824

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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