ACCESSION: MSBNK-Eawag-EQ332503
RECORD_TITLE: Epinephrine; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-014i-0900000000-474addf762a49be24ee7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.33
57.0574 C3H7N+ 1 57.0573 1.22
58.0652 C3H8N+ 1 58.0651 1.11
72.0444 C3H6NO+ 1 72.0444 0.14
79.0542 C6H7+ 1 79.0542 0.04
81.0335 C5H5O+ 1 81.0335 0.23
91.0542 C7H7+ 1 91.0542 0.15
93.0698 C7H9+ 1 93.0699 -0.72
95.0491 C6H7O+ 1 95.0491 -0.01
97.065 C6H9O+ 1 97.0648 1.84
103.0543 C8H7+ 1 103.0542 0.32
107.0492 C7H7O+ 1 107.0491 0.36
109.0284 C6H5O2+ 1 109.0284 0.31
109.0649 C7H9O+ 1 109.0648 1
118.0648 C8H8N+ 1 118.0651 -2.59
119.0492 C8H7O+ 1 119.0491 0.49
120.0808 C8H10N+ 1 120.0808 0.12
121.0648 C8H9O+ 1 121.0648 0.24
123.044 C7H7O2+ 1 123.0441 -0.21
123.0678 C7H9NO+ 1 123.0679 -0.29
124.0519 C7H8O2+ 1 124.0519 0.07
125.0597 C7H9O2+ 1 125.0597 0.27
130.0651 C9H8N+ 1 130.0651 -0.58
131.0492 C9H7O+ 1 131.0491 0.37
133.0523 C8H7NO+ 1 133.0522 0.34
134.0599 C8H8NO+ 1 134.06 -0.67
135.0441 C8H7O2+ 1 135.0441 0.03
137.0597 C8H9O2+ 1 137.0597 0.1
138.0912 C8H12NO+ 1 138.0913 -0.8
146.0602 C9H8NO+ 1 146.06 1.44
148.0757 C9H10NO+ 1 148.0757 0.27
149.0836 C9H11NO+ 1 149.0835 0.63
150.0551 C8H8NO2+ 1 150.055 0.97
151.0628 C8H9NO2+ 1 151.0628 0.4
165.0785 C9H11NO2+ 1 165.0784 0.36
166.0864 C9H12NO2+ 1 166.0863 0.75
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0496 348181.6 6
57.0574 3215353.2 60
58.0652 2935362.8 54
72.0444 145423.6 2
79.0542 672730.9 12
81.0335 145271 2
91.0542 832450.4 15
93.0698 107138 2
95.0491 177487.6 3
97.065 80492.8 1
103.0543 113634.5 2
107.0492 14142701 264
109.0284 1688448.6 31
109.0649 109575.4 2
118.0648 80584 1
119.0492 662154.4 12
120.0808 7350503 137
121.0648 154084.3 2
123.044 966291.6 18
123.0678 56164.1 1
124.0519 87286.1 1
125.0597 608257.1 11
130.0651 98821.7 1
131.0492 53850.2 1
133.0523 1489171.1 27
134.0599 185563.7 3
135.0441 11260822 210
137.0597 2625037.5 49
138.0912 195358.3 3
146.0602 205222.9 3
148.0757 6752621.5 126
149.0836 273174 5
150.0551 54529.2 1
151.0628 8062549 150
165.0785 135367.9 2
166.0864 53406212 999
//
