ACCESSION: MSBNK-Keio_Univ-KO003795
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 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 30 V

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

PK$SPLASH: splash10-056r-7900000000-f25cc18055d08500ec9d
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  41.700 24752.5 1
  43.600 19802.0 1
  51.000 237624.0 2
  65.200 133663.5 1
  67.200 59406.0 1
  68.700 49505.0 1
  71.400 39604.0 1
  77.100 92138706.0 675
  78.000 128713.0 1
  79.100 88693158.0 650
  80.000 54455.5 1
  81.900 19802.0 1
  90.800 84158.5 1
  93.300 74257.5 1
  95.100 4801985.0 35
  97.200 59406.0 1
  101.800 232673.5 2
  102.900 71440665.5 524
  104.400 1034654.5 8
  105.200 136312017.5 999
  105.600 2128715.0 16
  107.200 183168.5 1
  109.200 9901.0 1
  111.200 49505.0 1
  112.500 14851.5 1
  119.000 14851.5 1
  120.800 64356.5 1
  122.000 79208.0 1
  127.400 29703.0 1
  142.300 24752.5 1
//