ACCESSION: MSBNK-Eawag-EQ332501
RECORD_TITLE: Epinephrine; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3325

CH$NAME: Epinephrine
CH$NAME: 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃NO₃
CH$EXACT_MASS: 183.08954
CH$SMILES: CNC[C@@H](C1=CC(=C(C=C1)O)O)O
CH$IUPAC: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
CH$LINK: CAS 51-43-4
CH$LINK: KEGG C00788
CH$LINK: PUBCHEM CID:5816
CH$LINK: INCHIKEY UCTWMZQNUQWSLP-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 5611
CH$LINK: COMPTOX DTXSID5022986

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 166.0863
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-014i-0900000000-a6d3f1554e198f6a8f03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0573 C3H7N+ 1 57.0573 0.51
  58.0652 C3H8N+ 1 58.0651 0.94
  107.0492 C7H7O+ 1 107.0491 0.27
  109.0285 C6H5O2+ 1 109.0284 0.59
  120.0808 C8H10N+ 1 120.0808 0.45
  123.0436 C7H7O2+ 1 123.0441 -3.87
  125.0597 C7H9O2+ 1 125.0597 -0.13
  133.0522 C8H7NO+ 1 133.0522 -0.11
  135.044 C8H7O2+ 1 135.0441 -0.12
  137.0597 C8H9O2+ 1 137.0597 0.03
  148.0757 C9H10NO+ 1 148.0757 0.4
  151.0628 C8H9NO2+ 1 151.0628 0
  166.0864 C9H12NO2+ 1 166.0863 1.11
  184.097 C9H14NO3+ 1 184.0968 1.2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0573 486438 4
  58.0652 680709.6 6
  107.0492 1458609.5 13
  109.0285 196639.3 1
  120.0808 942077.5 8
  123.0436 233245.2 2
  125.0597 148163.4 1
  133.0522 180662 1
  135.044 3600611.8 32
  137.0597 793331.1 7
  148.0757 1543792 14
  151.0628 1222261 11
  166.0864 110026888 999
  184.097 465189.9 4
//