ACCESSION: MSBNK-Keio_Univ-KO003797
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 P062

CH$NAME: Phenylethylamine(2)
CH$NAME: beta-Phenylethylamine
CH$NAME: Phenethylamine
CH$NAME: 2-Phenylethylamine
CH$NAME: Phenylethylamine
CH$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$SPLASH: splash10-0uk9-2900000000-272fff4a446fcf053de8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  27.400 49505.0 1
  36.100 153465.5 2
  38.900 64356.5 1
  50.000 1549506.5 15
  51.000 7009908.0 69
  52.100 89109.0 1
  52.700 163366.5 2
  62.900 84158.5 1
  65.100 316832.0 3
  68.400 54455.5 1
  74.500 39604.0 1
  74.900 103960.5 1
  76.600 1940596.0 19
  77.100 36460432.5 360
  77.900 391089.5 4
  79.100 4321786.5 43
  87.300 34653.5 1
  90.200 89109.0 1
  93.300 29703.0 1
  95.100 1074258.5 11
  101.900 282178.5 3
  102.900 1940596.0 19
  104.900 101039705.0 999
  105.600 1594061.0 16
  122.200 77876315.5 770
//