ACCESSION: MSBNK-Keio_Univ-KO003741
RECORD_TITLE: Phenylethylamine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-004i-9100000000-abdacae4bceb2048614f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  27.200 59406.0 1
  44.200 49505.0 1
  50.900 4544559.0 36
  53.200 143564.5 1
  54.900 19802.0 1
  62.800 29703.0 1
  65.200 569307.5 4
  66.100 183168.5 1
  67.000 49505.0 1
  71.400 34653.5 1
  75.000 84158.5 1
  75.500 24752.5 1
  77.000 126698146.5 999
  77.800 475248.0 4
  79.000 40133703.5 316
  83.100 14851.5 1
  85.200 44554.5 1
  89.200 34653.5 1
  91.100 69307.0 1
  95.200 7658423.5 60
  97.000 29703.0 1
  99.000 24752.5 1
  101.000 54455.5 1
  102.000 1074258.5 8
  102.900 25876263.5 204
  104.100 341584.5 3
  105.100 11123773.5 88
  106.000 24752.5 1
//