ACCESSION: MSBNK-Keio_Univ-KO002840
RECORD_TITLE: Epinine; LC-ESI-QQ; MS2; CE:20 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 E013

CH$NAME: Epinine
CH$NAME: Deoxyepinephrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₃NO₂
CH$EXACT_MASS: 167.09463
CH$SMILES: CNCCc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
CH$LINK: CAS 501-15-5
CH$LINK: KEGG C07453
CH$LINK: NIKKAJI J6.117D
CH$LINK: PUBCHEM SID:9656
CH$LINK: INCHIKEY NGKZFDYBISXGGS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10198205

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-1900000000-21c649b827452d6216d6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  44.100 29703.0 2
  45.000 257426.0 13
  45.900 39604.0 2
  50.100 69307.0 4
  63.200 74257.5 4
  68.900 59406.0 3
  72.900 153465.5 8
  73.300 29703.0 2
  75.300 34653.5 2
  77.700 39604.0 2
  80.100 14851.5 1
  80.900 94059.5 5
  85.900 64356.5 3
  89.100 2574260.0 134
  91.100 1351486.5 70
  93.000 24752.5 1
  94.900 79208.0 4
  100.700 34653.5 2
  103.800 24752.5 1
  106.700 74257.5 4
  107.000 118812.0 6
  109.200 935644.5 49
  117.800 34653.5 2
  119.100 1633665.0 85
  123.300 267327.0 14
  125.000 49505.0 3
  131.900 123762.5 6
  133.100 232673.5 12
  135.900 410891.5 21
  137.100 19227742.0 999
  151.400 712872.0 37
  168.100 861387.0 45
//