MassBank Record: KO002840

Home Search Record Index Data Privacy Imprint

Epinine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID10198205
CH$LINK: INCHIKEY NGKZFDYBISXGGS-UHFFFAOYSA-N
CH$LINK: KEGG C07453
CH$LINK: NIKKAJI J6.117D
CH$LINK: PUBCHEM SID:9656

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.
  44.1 29703.0 2.0
  45.0 257426.0 13.0
  45.9 39604.0 2.0
  50.1 69307.0 4.0
  63.2 74257.5 4.0
  68.9 59406.0 3.0
  72.9 153466.0 8.0
  73.3 29703.0 2.0
  75.3 34653.5 2.0
  77.7 39604.0 2.0
  80.1 14851.5 1.0
  80.9 94059.5 5.0
  85.9 64356.5 3.0
  89.1 2574260.0 134.0
  91.1 1351490.0 70.0
  93.0 24752.5 1.0
  94.9 79208.0 4.0
  100.7 34653.5 2.0
  103.8 24752.5 1.0
  106.7 74257.5 4.0
  107.0 118812.0 6.0
  109.2 935644.0 49.0
  117.8 34653.5 2.0
  119.1 1633660.0 85.0
  123.3 267327.0 14.0
  125.0 49505.0 3.0
  131.9 123762.0 6.0
  133.1 232674.0 12.0
  135.9 410892.0 21.0
  137.1 1.92277E7 999.0
  151.4 712872.0 37.0
  168.1 861387.0 45.0
//