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MassBank Record: MSBNK-RIKEN_ReSpect-PS008906

1-Hexanamine, 1-Aminohexane, Hexylamine; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS008906
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 60

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

PK$SPLASH: splash10-0006-9200000000-13e03f45aae91abf4850
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  27.0 7256.0 144
  29.0 2345.0 46
  38.0 2269.0 45
  39.0 2079.0 41
  41.0 13914.0 275
  42.0 10707.0 212
  43.0 50471.0 999
  99.0 2075.0 41
  100.0 4583.0 91
  101.0 7978.0 158
  102.0 4909.0 97
  103.0 1965.0 39
  104.0 2028.0 40
//

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