ACCESSION: MSBNK-Keio_Univ-KO002842
RECORD_TITLE: Epinine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-9000000000-f1d18ccffad64909d3a7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  44.200 118812.0 11
  45.100 475248.0 45
  65.200 1262377.5 121
  67.400 54455.5 5
  67.600 69307.0 7
  76.900 59406.0 6
  79.000 143564.5 14
  81.000 168317.0 16
  90.400 34653.5 3
  91.100 10455456.0 999
  93.700 24752.5 2
  94.000 103960.5 10
  94.700 24752.5 2
  100.700 29703.0 3
  105.400 29703.0 3
  106.900 84158.5 8
  109.200 222772.5 21
  119.100 559406.5 53
  135.800 34653.5 3
  137.000 113861.5 11
//