ACCESSION: MSBNK-Keio_Univ-KO003643
RECORD_TITLE: Octylamine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID O007

CH$NAME: Octylamine
CH$NAME: Monoctylamine
CH$NAME: N-Octylamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₉N
CH$EXACT_MASS: 129.15175
CH$SMILES: CCCCCCCCN
CH$IUPAC: InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
CH$LINK: CAS 111-86-4
CH$LINK: KEGG C01740
CH$LINK: NIKKAJI J5.115B
CH$LINK: PUBCHEM SID:4875
CH$LINK: INCHIKEY IOQPZZOEVPZRBK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021939

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-9100000000-d469de906eb63ce1a17d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.000 193069.5 21
  43.000 1871289.0 201
  55.400 54455.5 6
  57.300 7168324.0 771
  66.900 74257.5 8
  68.900 74257.5 8
  69.400 49505.0 5
  71.000 9287138.0 999
  83.400 24752.5 3
  84.000 118812.0 13
  85.400 84158.5 9
  95.100 341584.5 37
  113.200 643565.0 69
  130.300 2361388.5 254
//