ACCESSION: MSBNK-Eawag-EQ332555
RECORD_TITLE: Epinephrine; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-00dj-0900000000-86d7c17c9ef430bd35b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0267 C5H4O- 1 80.0268 -0.54
81.0346 C5H5O- 1 81.0346 -0.23
92.0506 C6H6N- 1 92.0506 0.62
93.0346 C6H5O- 1 93.0346 0.13
95.0503 C6H7O- 1 95.0502 1.17
102.0349 C7H4N- 1 102.0349 0.17
105.0345 C7H5O- 1 105.0346 -1.13
108.0218 C6H4O2- 1 108.0217 0.85
109.0296 C6H5O2- 1 109.0295 0.89
120.0457 C7H6NO- 1 120.0455 1.77
121.0296 C7H5O2- 1 121.0295 0.72
122.0374 C7H6O2- 1 122.0373 0.67
123.0452 C7H7O2- 1 123.0452 0.46
124.0166 C6H4O3- 1 124.0166 0.06
130.0298 C8H4NO- 1 130.0298 -0.44
131.0378 C8H5NO- 1 131.0377 0.75
133.0297 C8H5O2- 1 133.0295 1.56
134.0374 C8H6O2- 1 134.0373 0.16
135.0452 C8H7O2- 1 135.0452 0.2
136.0166 C7H4O3- 1 136.0166 -0.02
137.0244 C7H5O3- 1 137.0244 -0.2
139.0399 C7H7O3- 1 139.0401 -0.92
147.0326 C8H5NO2- 1 147.0326 0.43
148.0405 C8H6NO2- 1 148.0404 0.53
149.0481 C8H7NO2- 1 149.0482 -0.58
153.0196 C7H5O4- 1 153.0193 2.01
154.0272 C7H6O4- 1 154.0272 0.47
160.0404 C9H6NO2- 1 160.0404 -0.08
161.0482 C9H7NO2- 1 161.0482 -0.42
162.0561 C9H8NO2- 1 162.0561 0.48
163.064 C9H9NO2- 1 163.0639 0.51
164.0718 C9H10NO2- 1 164.0717 0.41
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
80.0267 6649.8 1
81.0346 7948.9 1
92.0506 25120.6 5
93.0346 56109.8 12
95.0503 18430 4
102.0349 19956.9 4
105.0345 4948.6 1
108.0218 55151.7 12
109.0296 173057.5 38
120.0457 11275.8 2
121.0296 107777.8 24
122.0374 4466039.5 999
123.0452 171095.2 38
124.0166 78828.4 17
130.0298 24334.9 5
131.0378 30741.8 6
133.0297 6970.3 1
134.0374 49551.6 11
135.0452 141198.7 31
136.0166 32308.3 7
137.0244 228451.3 51
139.0399 6435.2 1
147.0326 100970.7 22
148.0405 1127186.6 252
149.0481 1389871.8 310
153.0196 6015.9 1
154.0272 227412.3 50
160.0404 29446.5 6
161.0482 102313.2 22
162.0561 79718.3 17
163.064 39930.6 8
164.0718 402199.3 89
//
