ACCESSION: MSBNK-Eawag-EQ332554
RECORD_TITLE: Epinephrine; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-00di-0900000000-40299b1fe53fcb9eecd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0346 C6H5O- 1 93.0346 -0.09
108.0217 C6H4O2- 1 108.0217 0.3
109.0296 C6H5O2- 1 109.0295 0.8
121.0296 C7H5O2- 1 121.0295 0.97
122.0374 C7H6O2- 1 122.0373 0.59
123.0452 C7H7O2- 1 123.0452 0.06
124.0165 C6H4O3- 1 124.0166 -0.42
131.0377 C8H5NO- 1 131.0377 0.52
134.0373 C8H6O2- 1 134.0373 0.09
135.0452 C8H7O2- 1 135.0452 0.64
136.0167 C7H4O3- 1 136.0166 0.86
137.0244 C7H5O3- 1 137.0244 -0.2
139.04 C7H7O3- 1 139.0401 -0.85
144.0454 C9H6NO- 1 144.0455 -0.88
147.0326 C8H5NO2- 1 147.0326 0.02
148.0405 C8H6NO2- 1 148.0404 0.53
149.0481 C8H7NO2- 1 149.0482 -0.72
153.0192 C7H5O4- 1 153.0193 -0.6
154.0272 C7H6O4- 1 154.0272 -0.05
160.0404 C9H6NO2- 1 160.0404 -0.26
161.0482 C9H7NO2- 1 161.0482 -0.17
162.0561 C9H8NO2- 1 162.0561 0.36
163.0639 C9H9NO2- 1 163.0639 0.32
164.0718 C9H10NO2- 1 164.0717 0.35
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
93.0346 59379.5 6
108.0217 98160.6 10
109.0296 257611.4 28
121.0296 82184.3 9
122.0374 9036538 999
123.0452 359337 39
124.0165 208813.1 23
131.0377 33417 3
134.0373 36325.8 4
135.0452 215984.9 23
136.0167 49128.9 5
137.0244 406761.7 44
139.04 31328.1 3
144.0454 11052.8 1
147.0326 103526.5 11
148.0405 925173.2 102
149.0481 2914314 322
153.0192 27528.8 3
154.0272 446893.6 49
160.0404 40412.4 4
161.0482 112817.2 12
162.0561 230865.3 25
163.0639 101018.8 11
164.0718 2824218.5 312
//
