ACCESSION: MSBNK-Keio_Univ-KO003739
RECORD_TITLE: Phenylethylamine; 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 P047

CH$NAME: Phenylethylamine
CH$NAME: beta-Phenylethylamine
CH$NAME: Phenethylamine
CH$NAME: 2-Phenylethylamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₁N
CH$EXACT_MASS: 121.08915
CH$SMILES: NCCc(c1)cccc1
CH$IUPAC: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
CH$LINK: CAS 64-04-0
CH$LINK: CHEBI 18397
CH$LINK: KEGG C05332
CH$LINK: NIKKAJI J4.833J
CH$LINK: PUBCHEM SID:7711
CH$LINK: INCHIKEY BHHGXPLMPWCGHP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5058773

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$FOCUSED_ION: PRECURSOR_M/Z 122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-1b25fe0d03af3ce715ba
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  45.200 9901.0 1
  63.200 14851.5 1
  68.800 168317.0 1
  77.000 5485154.0 11
  79.000 18108929.0 37
  81.000 153465.5 1
  90.800 39604.0 1
  93.300 99010.0 1
  94.300 44554.5 1
  95.100 673268.0 1
  102.900 19460415.5 39
  105.100 492891582.0 999
  106.900 138614.0 1
  122.300 2851488.0 6
//