ACCESSION: MSBNK-Keio_Univ-KO003642
RECORD_TITLE: Octylamine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-d5e8d80b42d5b90457f8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.200 1143565.5 12
  70.900 3603964.0 38
  76.100 193069.5 2
  80.100 69307.0 1
  81.200 54455.5 1
  83.900 64356.5 1
  85.100 64356.5 1
  95.200 108911.0 1
  97.700 19802.0 1
  99.700 14851.5 1
  112.100 1480199.5 15
  113.100 3217825.0 34
  130.200 95945640.5 999
  148.400 94059.5 1
//