ACCESSION: MSBNK-Keio_Univ-KO002841
RECORD_TITLE: Epinine; 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 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 30 V

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

PK$SPLASH: splash10-0006-9600000000-d1e968124aaf320bcffc
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  44.100 89109.0 9
  45.100 475248.0 46
  60.300 19802.0 2
  64.900 69307.0 7
  66.600 39604.0 4
  68.900 39604.0 4
  77.200 44554.5 4
  78.900 143564.5 14
  79.400 29703.0 3
  80.200 19802.0 2
  81.300 232673.5 23
  86.300 79208.0 8
  88.900 306931.0 30
  90.900 10267337.0 999
  94.000 54455.5 5
  96.200 29703.0 3
  104.900 94059.5 9
  106.900 108911.0 11
  109.200 658416.5 64
  119.300 4777232.5 465
  123.100 59406.0 6
  135.800 232673.5 23
  137.100 3292082.5 320
  168.000 39604.0 4
//