ACCESSION: MSBNK-Eawag-EQ332506
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-05i0-5900000000-5cdca096026d6d3b9207
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
53.0387 C4H5+ 1 53.0386 1.57
56.0496 C3H6N+ 1 56.0495 1.68
57.0574 C3H7N+ 1 57.0573 1.39
58.0652 C3H8N+ 1 58.0651 1.28
63.023 C5H3+ 1 63.0229 1.32
65.0386 C5H5+ 1 65.0386 0.36
66.0465 C5H6+ 1 66.0464 1.64
67.0417 C4H5N+ 1 67.0417 -0.01
67.0542 C5H7+ 1 67.0542 0.2
68.0495 C4H6N+ 1 68.0495 -0.23
69.0574 C4H7N+ 1 69.0573 1
70.0287 C3H4NO+ 1 70.0287 -0.15
70.0651 C4H8N+ 1 70.0651 0.06
77.0386 C6H5+ 1 77.0386 0.17
78.0464 C6H6+ 1 78.0464 0.49
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.3
81.0335 C5H5O+ 1 81.0335 0.23
82.0414 C5H6O+ 1 82.0413 1.02
89.0386 C7H5+ 1 89.0386 0.71
90.0463 C7H6+ 1 90.0464 -1.46
91.0542 C7H7+ 1 91.0542 0.26
92.0257 C6H4O+ 1 92.0257 0.48
92.0494 C6H6N+ 1 92.0495 -0.28
93.0334 C6H5O+ 1 93.0335 -0.55
93.0574 C6H7N+ 1 93.0573 0.85
93.0699 C7H9+ 1 93.0699 0.36
94.0287 C5H4NO+ 1 94.0287 -0.11
94.0652 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 1 95.0491 0.2
95.073 C6H9N+ 1 95.073 0.52
96.0443 C5H6NO+ 1 96.0444 -0.73
96.0567 C6H8O+ 1 96.057 -2.67
97.0649 C6H9O+ 1 97.0648 0.71
103.0543 C8H7+ 1 103.0542 0.32
104.0495 C7H6N+ 1 104.0495 0.71
105.0336 C7H5O+ 1 105.0335 0.66
105.0448 C6H5N2+ 1 105.0447 0.62
105.0573 C7H7N+ 1 105.0573 0.47
106.0414 C7H6O+ 1 106.0413 0.98
106.0652 C7H8N+ 1 106.0651 0.7
107.0492 C7H7O+ 1 107.0491 0.46
108.0444 C6H6NO+ 1 108.0444 0.28
108.057 C7H8O+ 1 108.057 -0.06
108.0809 C7H10N+ 1 108.0808 1.15
109.0285 C6H5O2+ 1 109.0284 0.41
109.0649 C7H9O+ 1 109.0648 1.09
110.0363 C6H6O2+ 1 110.0362 0.36
110.0601 C6H8NO+ 1 110.06 0.72
117.0336 C8H5O+ 1 117.0335 0.59
117.0574 C8H7N+ 1 117.0573 0.76
118.0651 C8H8N+ 1 118.0651 -0.56
119.0492 C8H7O+ 1 119.0491 0.41
119.0729 C8H9N+ 1 119.073 -0.85
120.0808 C8H10N+ 1 120.0808 0.29
121.0648 C8H9O+ 1 121.0648 0.24
122.0601 C7H8NO+ 1 122.06 0.49
123.0441 C7H7O2+ 1 123.0441 0.03
124.0519 C7H8O2+ 1 124.0519 0.23
125.0597 C7H9O2+ 1 125.0597 0.27
130.0653 C9H8N+ 1 130.0651 1.26
131.0493 C9H7O+ 1 131.0491 1.36
131.073 C9H9N+ 1 131.073 0.6
132.0445 C8H6NO+ 1 132.0444 0.53
132.0807 C9H10N+ 1 132.0808 -0.8
133.0523 C8H7NO+ 1 133.0522 0.34
134.0364 C8H6O2+ 1 134.0362 0.96
134.0601 C8H8NO+ 1 134.06 0.22
135.0441 C8H7O2+ 1 135.0441 0.47
136.0393 C7H6NO2+ 1 136.0393 0.18
136.0519 C8H8O2+ 1 136.0519 0.36
136.076 C8H10NO+ 1 136.0757 2.42
137.0598 C8H9O2+ 1 137.0597 0.47
146.0602 C9H8NO+ 1 146.06 1.44
147.0678 C9H9NO+ 1 147.0679 -0.24
148.0758 C9H10NO+ 1 148.0757 0.47
149.0836 C9H11NO+ 1 149.0835 0.63
150.055 C8H8NO2+ 1 150.055 0.57
151.0628 C8H9NO2+ 1 151.0628 0.46
164.071 C9H10NO2+ 1 164.0706 2.35
165.0786 C9H11NO2+ 1 165.0784 0.97
166.0865 C9H12NO2+ 1 166.0863 1.54
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
50.0152 35713.6 3
53.0387 33735 3
56.0496 429927.3 38
57.0574 2251885.5 203
58.0652 913890.8 82
63.023 37069.8 3
65.0386 628192.7 56
66.0465 25867.4 2
67.0417 166129.8 14
67.0542 438409.3 39
68.0495 292553.2 26
69.0574 23289.6 2
70.0287 155022.7 13
70.0651 30313.8 2
77.0386 2146713.2 193
78.0464 1202180.9 108
79.0543 6661173 600
80.0495 2107754.8 190
81.0335 2603390.5 234
82.0414 34866.2 3
89.0386 545452.2 49
90.0463 23970.8 2
91.0542 4229810 381
92.0257 38771.8 3
92.0494 47746.2 4
93.0334 32127.1 2
93.0574 135009.1 12
93.0699 404426 36
94.0287 355108.2 32
94.0652 967832.1 87
95.0492 5386018 485
95.073 373790.4 33
96.0443 169552.9 15
96.0567 22018.2 1
97.0649 91780.3 8
103.0543 600217.1 54
104.0495 1112282 100
105.0336 961971.6 86
105.0448 2101174.5 189
105.0573 1445162.9 130
106.0414 660543.1 59
106.0652 288904.4 26
107.0492 11079733 999
108.0444 502193.4 45
108.057 50264 4
108.0809 44575.4 4
109.0285 1120373.2 101
109.0649 95251.7 8
110.0363 989907.3 89
110.0601 119716.3 10
117.0336 95869.6 8
117.0574 28427.5 2
118.0651 438147.6 39
119.0492 531282.9 47
119.0729 114181.4 10
120.0808 3170341 285
121.0648 199675.3 18
122.0601 512233.5 46
123.0441 10346925 932
124.0519 917909.1 82
125.0597 43135.7 3
130.0653 302025.8 27
131.0493 123331.9 11
131.073 115962.1 10
132.0445 641527.1 57
132.0807 36698 3
133.0523 1559910 140
134.0364 435404.3 39
134.0601 1507241.4 135
135.0441 340133.4 30
136.0393 322769.8 29
136.0519 46587.6 4
136.076 29258.4 2
137.0598 179409.3 16
146.0602 507026 45
147.0678 148557.5 13
148.0758 1711212 154
149.0836 266601.9 24
150.055 935230.9 84
151.0628 3139189 283
164.071 26700.5 2
165.0786 85417.6 7
166.0865 115374.5 10
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