ACCESSION: MSBNK-Eawag-EQ363403
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3634
CH$NAME: Thiamphenicol
CH$NAME: 2,2-dichloro-N-[1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H15Cl2NO5S
CH$EXACT_MASS: 355.00480
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O
CH$IUPAC: InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)
CH$LINK: CAS
3785-14-6
CH$LINK: PUBCHEM
CID:5433
CH$LINK: INCHIKEY
OTVAEFIXJLOWRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5240
AC$INSTRUMENT: Q Exactive Plus 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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 373.0381
MS$FOCUSED_ION: PRECURSOR_M/Z 356.0121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-002b-0950000000-8b0b0f3f9dd32aecf383
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9949 CH3ClN+ 1 63.9949 0.26
78.9848 CH3O2S+ 1 78.9848 -0.59
82.945 CHCl2+ 1 82.945 -0.38
91.0541 C7H7+ 1 91.0542 -1.17
92.062 C7H8+ 1 92.0621 -0.24
102.0463 C8H6+ 1 102.0464 -1.19
103.0541 C8H7+ 1 103.0542 -0.94
104.0622 C8H8+ 1 104.0621 1.23
105.0699 C8H9+ 1 105.0699 0.51
107.0491 C7H7O+ 2 107.0491 -0.01
109.9558 C2H2Cl2N+ 1 109.9559 -0.37
115.0543 C9H7+ 1 115.0542 0.55
117.0572 C8H7N+ 1 117.0573 -0.43
117.0699 C9H9+ 1 117.0699 0.2
118.0651 C8H8N+ 1 118.0651 0.04
119.0492 C8H7O+ 2 119.0491 0.66
119.073 C8H9N+ 1 119.073 0.41
120.057 C8H8O+ 2 120.057 0.45
120.0808 C8H10N+ 1 120.0808 -0.05
121.065 C8H9O+ 2 121.0648 1.89
127.9664 C2H4Cl2NO+ 2 127.9664 0.03
128.0495 C9H6N+ 1 128.0495 -0.2
128.0621 C10H8+ 1 128.0621 0.46
129.0574 C9H7N+ 2 129.0573 0.38
130.0652 C9H8N+ 1 130.0651 0.42
131.0492 C9H7O+ 2 131.0491 0.37
131.073 C9H9N+ 1 131.073 0.38
132.057 C9H8O+ 2 132.057 0.41
133.0648 C9H9O+ 2 133.0648 0.22
134.0964 C9H12N+ 1 134.0964 -0.34
138.0231 C8H7Cl+ 1 138.0231 0.15
139.9665 C3H4Cl2NO+ 2 139.9664 0.03
142.0653 C10H8N+ 2 142.0651 1.23
146.0601 C9H8NO+ 1 146.06 0.41
150.0232 C9H7Cl+ 1 150.0231 0.6
151.031 C9H8Cl+ 1 151.0309 0.43
155.0259 C8H8ClO+ 2 155.0258 0.33
155.0604 C4H13NO3S+ 1 155.0611 -4.42
158.0601 C10H8NO+ 2 158.06 0.5
163.0309 C10H8Cl+ 1 163.0309 0.16
165.034 C9H8ClN+ 2 165.034 0.19
166.0419 C9H9ClN+ 2 166.0418 0.4
169.0319 C8H9O2S+ 2 169.0318 0.79
170.0601 C11H8NO+ 2 170.06 0.35
176.0262 C10H7ClN+ 2 176.0262 0.38
177.0341 C10H8ClN+ 2 177.034 0.52
181.0318 C9H9O2S+ 2 181.0318 0.13
184.0428 C8H10NO2S+ 1 184.0427 0.62
193.029 C10H8ClNO+ 2 193.0289 0.4
194.0368 C10H9ClNO+ 1 194.0367 0.68
197.0506 C9H11NO2S+ 1 197.0505 0.76
198.0584 C9H12NO2S+ 1 198.0583 0.32
199.0422 C9H11O3S+ 2 199.0423 -0.61
205.0289 C11H8ClNO+ 2 205.0289 0.13
206.0369 C11H9ClNO+ 2 206.0367 0.69
208.0428 C10H10NO2S+ 1 208.0427 0.5
210.0584 C10H12NO2S+ 1 210.0583 0.16
211.0424 C10H11O3S+ 2 211.0423 0.42
212.0027 C10H8Cl2N+ 1 212.0028 -0.48
217.0085 C9H10ClO2S+ 2 217.0085 0.35
227.9979 C10H8Cl2NO+ 1 227.9977 0.72
229.0057 C10H9Cl2NO+ 1 229.0056 0.52
230.0136 C10H10Cl2NO+ 1 230.0134 0.89
236.0377 C11H10NO3S+ 1 236.0376 0.59
241.0057 C11H9Cl2NO+ 2 241.0056 0.37
244.0193 C10H11ClNO2S+ 1 244.0194 -0.26
254.0038 C11H9ClNO2S+ 1 254.0037 0.3
289.98 C11H10Cl2NO2S+ 1 289.9804 -1.32
307.991 C11H12Cl2NO3S+ 1 307.9909 0.27
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
63.9949 32053.6 2
78.9848 108053.6 9
82.945 1503361.8 125
91.0541 176483.1 14
92.062 18449.4 1
102.0463 71562.6 5
103.0541 139951.3 11
104.0622 27715.3 2
105.0699 69717.7 5
107.0491 226488.9 18
109.9558 30463.4 2
115.0543 146248.5 12
117.0572 37509.5 3
117.0699 48091.4 4
118.0651 998790.9 83
119.0492 291561.8 24
119.073 1287352.1 107
120.057 2168674.8 180
120.0808 153008.3 12
121.065 30637.8 2
127.9664 169205.1 14
128.0495 21945.4 1
128.0621 41470.3 3
129.0574 42438.5 3
130.0652 232017.5 19
131.0492 126996.5 10
131.073 158903 13
132.057 965969.4 80
133.0648 99923.9 8
134.0964 18147.4 1
138.0231 156292.8 13
139.9665 35815.9 2
142.0653 20080.3 1
146.0601 1382312.4 115
150.0232 610800.8 50
151.031 77832.1 6
155.0259 286409.3 23
155.0604 24036.7 2
158.0601 181774.7 15
163.0309 140635.8 11
165.034 26526.7 2
166.0419 41902.4 3
169.0319 22426.2 1
170.0601 562368.5 46
176.0262 115089.3 9
177.0341 59238.7 4
181.0318 105091 8
184.0428 16690.4 1
193.029 118603.7 9
194.0368 240486.2 20
197.0506 437968.8 36
198.0584 10904413 908
199.0422 93251 7
205.0289 23239.3 1
206.0369 1366274.4 113
208.0428 141372.2 11
210.0584 179484.7 14
211.0424 63703.8 5
212.0027 27520.4 2
217.0085 151083.9 12
227.9979 31964.3 2
229.0057 11990625 999
230.0136 20744.9 1
236.0377 20860.6 1
241.0057 1025946.8 85
244.0193 68715.8 5
254.0038 89409.5 7
289.98 40705.7 3
307.991 1141771.8 95
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