ACCESSION: MSBNK-Keio_Univ-KO003740
RECORD_TITLE: Phenylethylamine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-056r-7900000000-a6478bab1f5bd04c7329
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  50.900 178218.0 1
  53.000 44554.5 1
  64.900 143564.5 1
  69.400 29703.0 1
  70.800 24752.5 1
  77.000 87069394.0 617
  78.100 103960.5 1
  79.100 91153556.5 646
  81.200 29703.0 1
  85.500 9901.0 1
  90.700 94059.5 1
  93.000 64356.5 1
  94.000 54455.5 1
  95.000 7074264.5 50
  96.800 29703.0 1
  98.700 29703.0 1
  99.800 24752.5 1
  102.100 613862.0 4
  102.900 76034729.5 539
  104.400 1084159.5 8
  105.100 140975388.5 999
  105.600 1386140.0 10
  107.100 128713.0 1
  121.400 44554.5 1
  122.200 34653.5 1
  127.400 34653.5 1
  141.100 19802.0 1
//