ACCESSION: MSBNK-Eawag-EQ332553
RECORD_TITLE: Epinephrine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (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 182.0824
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0823
MS$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$SPLASH: splash10-03k9-0900000000-a6ef0d80ad589128e08c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0345 C6H5O- 1 93.0346 -0.52
108.0217 C6H4O2- 1 108.0217 0.2
109.0295 C6H5O2- 1 109.0295 0.25
121.0296 C7H5O2- 1 121.0295 0.72
122.0374 C7H6O2- 1 122.0373 0.43
123.0451 C7H7O2- 1 123.0452 -0.19
124.0165 C6H4O3- 1 124.0166 -0.99
131.0377 C8H5NO- 1 131.0377 0.44
134.0374 C8H6O2- 1 134.0373 0.84
135.0452 C8H7O2- 1 135.0452 0.35
136.0168 C7H4O3- 1 136.0166 1.3
137.0244 C7H5O3- 1 137.0244 -0.2
139.0402 C7H7O3- 1 139.0401 0.59
147.0327 C8H5NO2- 1 147.0326 1.11
148.0405 C8H6NO2- 1 148.0404 0.53
149.0481 C8H7NO2- 1 149.0482 -0.72
153.0193 C7H5O4- 1 153.0193 -0.21
154.0272 C7H6O4- 1 154.0272 0.15
160.0405 C9H6NO2- 1 160.0404 0.49
161.0482 C9H7NO2- 1 161.0482 -0.17
162.0562 C9H8NO2- 1 162.0561 0.73
163.064 C9H9NO2- 1 163.0639 0.88
164.0717 C9H10NO2- 1 164.0717 -0.07
182.0822 C9H12NO3- 1 182.0823 -0.26
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
93.0345 41144.5 3
108.0217 74989.9 6
109.0295 347860.1 28
121.0296 61572.5 5
122.0374 9449891 781
123.0451 383930.8 31
124.0165 191041.3 15
131.0377 23120 1
134.0374 41979.1 3
135.0452 191594.7 15
136.0168 51726.8 4
137.0244 461198.7 38
139.0402 42733.1 3
147.0327 57406.4 4
148.0405 407388.2 33
149.0481 3454754.8 285
153.0193 28052.6 2
154.0272 470307.3 38
160.0405 21577.7 1
161.0482 102856.8 8
162.0562 355987.5 29
163.064 107303.7 8
164.0717 12085639 999
182.0822 98357.5 8
//
