ACCESSION: MSBNK-RIKEN_ReSpect-PS008902
RECORD_TITLE: 1-Hexanamine, 1-Aminohexane, Hexylamine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Aldrich, 219703.
COMMENT: PRIMe compound in-house ID 89
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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: KEGG C08306
CH$LINK: PUBCHEM CID:8102
CH$LINK: INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021930

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 102.13

PK$SPLASH: splash10-0006-9000000000-f6204a013bd7055fda2c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  42.0 65773.0 98
  43.0 672217.0 999
  57.0 41657.0 62
  102.0 45226.0 67
//