ACCESSION: MSBNK-Eawag-EQ332504
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0a4i-1900000000-ac89b65a526c832307e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.51
57.0574 C3H7N+ 1 57.0573 1.39
58.0652 C3H8N+ 1 58.0651 1.28
65.0386 C5H5+ 1 65.0386 0.21
67.0417 C4H5N+ 1 67.0417 0.14
67.0542 C5H7+ 1 67.0542 0.2
68.0496 C4H6N+ 1 68.0495 1.24
70.0287 C3H4NO+ 1 70.0287 0
72.0445 C3H6NO+ 1 72.0444 1.11
77.0385 C6H5+ 1 77.0386 -1.38
78.0465 C6H6+ 1 78.0464 0.88
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.68
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 -0.08
84.0445 C4H6NO+ 1 84.0444 1.07
89.0386 C7H5+ 1 89.0386 0.49
91.0542 C7H7+ 1 91.0542 0.26
93.07 C7H9+ 1 93.0699 0.89
94.0287 C5H4NO+ 1 94.0287 -0.43
94.0651 C6H8N+ 1 94.0651 0.15
95.0491 C6H7O+ 1 95.0491 -0.12
95.0731 C6H9N+ 1 95.073 1.36
96.0808 C6H10N+ 1 96.0808 0.25
97.0649 C6H9O+ 1 97.0648 1.02
103.0542 C8H7+ 1 103.0542 0.23
104.0495 C7H6N+ 1 104.0495 0.62
105.0334 C7H5O+ 1 105.0335 -1.15
105.0448 C6H5N2+ 1 105.0447 0.81
105.0574 C7H7N+ 1 105.0573 0.85
106.0414 C7H6O+ 1 106.0413 1.17
106.0652 C7H8N+ 1 106.0651 0.32
107.0492 C7H7O+ 1 107.0491 0.55
108.0444 C6H6NO+ 1 108.0444 0.28
108.0808 C7H10N+ 1 108.0808 0.59
109.0284 C6H5O2+ 1 109.0284 0.31
109.0649 C7H9O+ 1 109.0648 0.9
110.0363 C6H6O2+ 1 110.0362 0.36
110.0603 C6H8NO+ 1 110.06 2.18
111.0441 C6H7O2+ 1 111.0441 0.76
117.0336 C8H5O+ 1 117.0335 0.67
118.0652 C8H8N+ 1 118.0651 0.71
119.0492 C8H7O+ 1 119.0491 0.49
120.0808 C8H10N+ 1 120.0808 0.29
121.0648 C8H9O+ 1 121.0648 0.32
122.0601 C7H8NO+ 1 122.06 0.65
123.0441 C7H7O2+ 1 123.0441 0.03
123.0678 C7H9NO+ 1 123.0679 -0.61
124.0519 C7H8O2+ 1 124.0519 -0.01
125.0597 C7H9O2+ 1 125.0597 0.19
130.0651 C9H8N+ 1 130.0651 0.11
131.049 C9H7O+ 1 131.0491 -0.77
131.073 C9H9N+ 1 131.073 0.22
132.0443 C8H6NO+ 1 132.0444 -0.61
133.0523 C8H7NO+ 1 133.0522 0.79
134.0362 C8H6O2+ 1 134.0362 -0.45
134.0601 C8H8NO+ 1 134.06 0.52
135.0441 C8H7O2+ 1 135.0441 0.1
136.0391 C7H6NO2+ 1 136.0393 -1.29
136.0522 C8H8O2+ 1 136.0519 2.57
137.0597 C8H9O2+ 1 137.0597 0.25
138.0912 C8H12NO+ 1 138.0913 -1.16
146.0602 C9H8NO+ 1 146.06 1.09
147.0679 C9H9NO+ 1 147.0679 0.37
148.0758 C9H10NO+ 1 148.0757 0.47
149.0836 C9H11NO+ 1 149.0835 0.7
150.0551 C8H8NO2+ 1 150.055 0.97
151.0629 C8H9NO2+ 1 151.0628 0.6
158.0713 C9H8N3+ 1 158.0713 0.29
165.0786 C9H11NO2+ 1 165.0784 0.97
166.0864 C9H12NO2+ 1 166.0863 0.63
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
56.0496 544229.6 24
57.0574 4185255.5 190
58.0652 2821579.2 128
65.0386 40662.6 1
67.0417 43434.3 1
67.0542 24419.5 1
68.0496 51173.3 2
70.0287 123171.4 5
72.0445 122729 5
77.0385 334993 15
78.0465 104769.7 4
79.0543 2564899.5 116
80.0495 489299.3 22
81.0335 874474.4 39
81.0699 140392.9 6
84.0445 90631.4 4
89.0386 22722 1
91.0542 2229124.5 101
93.07 237805.4 10
94.0287 47598.4 2
94.0651 196153.9 8
95.0491 533158.8 24
95.0731 137621.5 6
96.0808 54169.3 2
97.0649 172027.9 7
103.0542 480887.7 21
104.0495 48587.3 2
105.0334 28756.8 1
105.0448 265695.1 12
105.0574 397969.1 18
106.0414 169313.5 7
106.0652 115978.7 5
107.0492 21903870 999
108.0444 140365.1 6
108.0808 32572 1
109.0284 2599779 118
109.0649 159539.3 7
110.0363 303808.1 13
110.0603 47054.5 2
111.0441 37096.6 1
117.0336 80343.7 3
118.0652 148678.4 6
119.0492 1328957.6 60
120.0808 9411316 429
121.0648 288322.1 13
122.0601 222568.9 10
123.0441 3711576.5 169
123.0678 402656.3 18
124.0519 426864 19
125.0597 494982.3 22
130.0651 257796.3 11
131.049 196671.2 8
131.073 111788.2 5
132.0443 103735.1 4
133.0523 2608021.2 118
134.0362 242820.6 11
134.0601 827950.6 37
135.0441 5908921 269
136.0391 31615.5 1
136.0522 36977.9 1
137.0597 2103928.5 95
138.0912 166204.9 7
146.0602 598564.2 27
147.0679 104391.4 4
148.0758 7469209.5 340
149.0836 667516.8 30
150.0551 381147.2 17
151.0629 11682751 532
158.0713 27237.6 1
165.0786 186447.6 8
166.0864 11482471 523
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