ACCESSION: MSBNK-Keio_Univ-KO003742
RECORD_TITLE: Phenylethylamine; 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 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 50 V

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

PK$SPLASH: splash10-004i-9000000000-d61f8f9b0d593297d010
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  26.600 29703.0 1
  39.100 84158.5 2
  50.000 69307.0 1
  51.100 8910900.0 176
  53.100 252475.5 5
  65.200 420792.5 8
  66.100 118812.0 2
  67.000 24752.5 1
  69.100 24752.5 1
  73.900 49505.0 1
  74.800 108911.0 2
  76.100 44554.5 1
  77.100 50663417.0 999
  77.900 594060.0 12
  79.100 5717827.5 113
  89.100 54455.5 1
  90.100 24752.5 1
  91.200 34653.5 1
  95.000 2123764.5 42
  96.300 14851.5 1
  102.400 316832.0 6
  102.900 2658418.5 52
  105.000 534654.0 11
//