ACCESSION: MSBNK-Keio_Univ-KO003646
RECORD_TITLE: Octylamine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0006-9000000000-e46e5f1022adb30096cf
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  27.300 29703.0 45
  39.300 84158.5 127
  41.200 663367.0 999
  43.000 361386.5 544
  102.300 19802.0 30
//