ACCESSION: MSBNK-Eawag-EQ332556
RECORD_TITLE: Epinephrine; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-00dj-0900000000-1804022689692d453a61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 -0.21
67.0191 C4H3O- 1 67.0189 1.82
81.0346 C5H5O- 1 81.0346 0.27
92.0506 C6H6N- 1 92.0506 0.3
93.0346 C6H5O- 1 93.0346 0.23
95.0503 C6H7O- 1 95.0502 1.07
102.035 C7H4N- 1 102.0349 0.56
107.0503 C7H7O- 1 107.0502 0.86
108.0218 C6H4O2- 1 108.0217 0.76
109.0295 C6H5O2- 1 109.0295 0.16
120.0455 C7H6NO- 1 120.0455 0.35
121.0296 C7H5O2- 1 121.0295 0.39
122.0374 C7H6O2- 1 122.0373 0.59
123.0452 C7H7O2- 1 123.0452 0.06
124.0168 C6H4O3- 1 124.0166 1.59
130.0298 C8H4NO- 1 130.0298 -0.67
131.0377 C8H5NO- 1 131.0377 0.67
133.0296 C8H5O2- 1 133.0295 0.95
134.0377 C8H6O2- 1 134.0373 3.15
135.0452 C8H7O2- 1 135.0452 0.13
136.0164 C7H4O3- 1 136.0166 -1.05
137.0244 C7H5O3- 1 137.0244 0.09
144.0456 C9H6NO- 1 144.0455 0.92
147.0327 C8H5NO2- 1 147.0326 0.56
148.0404 C8H6NO2- 1 148.0404 0.32
149.0481 C8H7NO2- 1 149.0482 -0.58
154.0271 C7H6O4- 1 154.0272 -0.24
160.0404 C9H6NO2- 1 160.0404 -0.01
161.0484 C9H7NO2- 1 161.0482 0.83
162.0561 C9H8NO2- 1 162.0561 0.05
163.0641 C9H9NO2- 1 163.0639 1.31
164.0718 C9H10NO2- 1 164.0717 0.6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
65.0397 4677.9 3
67.0191 5850.9 4
81.0346 7853.7 5
92.0506 53898.2 39
93.0346 55756.8 40
95.0503 5209.6 3
102.035 36128.5 26
107.0503 5850 4
108.0218 59413.1 43
109.0295 79395.6 57
120.0455 28658.2 20
121.0296 118509.2 86
122.0374 1374010.6 999
123.0452 69392.1 50
124.0168 32471.6 23
130.0298 58725.7 42
131.0377 38250.5 27
133.0296 16364.5 11
134.0377 39689.9 28
135.0452 103992.2 75
136.0164 9052 6
137.0244 130562.4 94
144.0456 7733.9 5
147.0327 103645.9 75
148.0404 831626.4 604
149.0481 409824.2 297
154.0271 60685.8 44
160.0404 17316.9 12
161.0484 54096.2 39
162.0561 30787 22
163.0641 6075.1 4
164.0718 35375.4 25
//
