ACCESSION: MSBNK-Washington_State_Univ-BML01112
RECORD_TITLE: Epinephrine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.050

CH$NAME: Epinephrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₃NO₃
CH$EXACT_MASS: 183.089543
CH$SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
CH$IUPAC: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
CH$LINK: CAS 51-43-4
CH$LINK: CHEMSPIDER 815
CH$LINK: PUBCHEM CID:838
CH$LINK: INCHIKEY UCTWMZQNUQWSLP-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.371
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 166
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-1bbda1c632bd0ca4edbd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  107.0519 149 129
  109.0254 49 42
  120.0793 55 48
  133.0552 50 43
  135.043 162 140
  137.0576 40 35
  148.0767 55 48
  151.0618 98 85
  166.086 1152 999
  166.1285 42 36
  166.1439 29 25
  166.1757 22 19
  166.2041 21 18
  181.0678 30 26
//