ACCESSION: MSBNK-Keio_Univ-KO003644
RECORD_TITLE: Octylamine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-052f-9000000000-8d3a31ba54947168b007
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.200 1272278.5 353
  43.000 3603964.0 999
  45.300 29703.0 8
  55.200 193069.5 54
  56.200 19802.0 5
  57.300 2905943.5 806
  64.900 24752.5 7
  67.000 128713.0 36
  69.900 64356.5 18
  71.000 633664.0 176
  84.300 54455.5 15
  102.600 24752.5 7
  112.900 44554.5 12
  130.000 34653.5 10
//