ACCESSION: MSBNK-Keio_Univ-KO002839
RECORD_TITLE: Epinine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-014i-0900000000-af3f6b2fb280237cf053
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  45.800 24752.5 1
  50.100 410891.5 13
  63.800 44554.5 1
  67.800 133663.5 4
  73.000 29703.0 1
  75.700 89109.0 3
  78.400 673268.0 21
  79.100 29703.0 1
  82.000 301980.5 9
  83.100 39604.0 1
  88.900 430693.5 13
  91.100 99010.0 3
  92.400 19802.0 1
  93.000 19802.0 1
  96.500 54455.5 2
  103.700 39604.0 1
  107.300 69307.0 2
  108.000 321782.5 10
  109.300 316832.0 10
  117.900 64356.5 2
  119.400 277228.0 9
  121.400 19802.0 1
  123.200 118812.0 4
  132.200 232673.5 7
  133.200 277228.0 9
  134.000 14851.5 1
  136.100 1029704.0 32
  137.200 5188124.0 162
  149.900 178218.0 6
  151.200 9450504.5 296
  168.200 31920824.0 999
//