ACCESSION: MSBNK-Eawag-EQ363404
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 60; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$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: splash10-014j-1900000000-fdc7ce14557426d3660d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.68
63.0227 C5H3+ 1 63.0229 -3.28
63.9949 CH3ClN+ 1 63.9949 0.26
65.0385 C5H5+ 1 65.0386 -1.33
77.0385 C6H5+ 1 77.0386 -1.38
78.0464 C6H6+ 1 78.0464 0.36
78.9848 CH3O2S+ 1 78.9848 0.04
79.0542 C6H7+ 1 79.0542 -0.97
82.945 CHCl2+ 1 82.945 -0.02
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.59
92.062 C7H8+ 1 92.0621 -0.02
93.0699 C7H9+ 1 93.0699 0.14
95.0492 C6H7O+ 2 95.0491 0.51
102.0464 C8H6+ 1 102.0464 0.47
103.0543 C8H7+ 1 103.0542 0.32
104.0494 C7H6N+ 1 104.0495 -0.63
104.0621 C8H8+ 1 104.0621 0.27
105.0335 C7H5O+ 2 105.0335 0.37
105.07 C8H9+ 1 105.0699 0.7
107.0492 C7H7O+ 2 107.0491 0.18
109.0107 C6H5S+ 1 109.0106 0.76
109.956 C2H2Cl2N+ 1 109.9559 0.99
115.0543 C9H7+ 1 115.0542 0.81
116.0495 C8H6N+ 1 116.0495 0.21
116.0622 C9H8+ 1 116.0621 1.28
117.0573 C8H7N+ 1 117.0573 0.34
117.07 C9H9+ 1 117.0699 0.97
118.0652 C8H8N+ 1 118.0651 0.46
119.0493 C8H7O+ 2 119.0491 0.91
119.073 C8H9N+ 1 119.073 0.67
120.057 C8H8O+ 2 120.057 0.45
120.0808 C8H10N+ 1 120.0808 0.2
121.0649 C8H9O+ 2 121.0648 0.73
123.0263 C7H7S+ 1 123.0263 -0.22
127.9665 C2H4Cl2NO+ 2 127.9664 0.5
128.0495 C9H6N+ 1 128.0495 0.03
128.0621 C10H8+ 1 128.0621 0.38
129.0573 C9H7N+ 1 129.0573 0.15
130.0652 C9H8N+ 1 130.0651 0.65
131.0492 C9H7O+ 2 131.0491 0.6
131.073 C9H9N+ 1 131.073 0.6
132.057 C9H8O+ 2 132.057 0.56
133.0649 C9H9O+ 2 133.0648 0.82
134.0601 C8H8NO+ 1 134.06 0.3
134.0963 C9H12N+ 1 134.0964 -0.79
135.0263 C8H7S+ 1 135.0263 0.09
135.0442 C8H7O2+ 2 135.0441 1.36
137.0153 C8H6Cl+ 1 137.0153 0.26
138.0231 C8H7Cl+ 1 138.0231 0.51
139.9666 C3H4Cl2NO+ 2 139.9664 1.32
141.0572 C10H7N+ 1 141.0573 -0.5
142.0653 C10H8N+ 2 142.0651 1.16
145.0524 C9H7NO+ 2 145.0522 1.62
145.0649 C10H9O+ 2 145.0648 0.61
146.0601 C9H8NO+ 1 146.06 0.61
149.0153 C9H6Cl+ 1 149.0153 0.24
150.0231 C9H7Cl+ 1 150.0231 0.47
151.0213 C8H7OS+ 2 151.0212 0.32
151.031 C9H8Cl+ 1 151.0309 0.43
151.0628 C8H9NO2+ 1 151.0628 0.33
155.0258 C8H8ClO+ 2 155.0258 0.14
155.0604 C4H13NO3S+ 1 155.0611 -4.04
157.0522 C10H7NO+ 2 157.0522 -0.03
158.0601 C10H8NO+ 2 158.06 0.57
159.0677 C10H9NO+ 1 159.0679 -1.29
160.0756 C10H10NO+ 1 160.0757 -0.56
161.0473 C9H7NO2+ 2 161.0471 1.06
162.0232 C10H7Cl+ 1 162.0231 0.87
163.031 C10H8Cl+ 1 163.0309 0.34
164.0263 C9H7ClN+ 2 164.0262 0.89
165.0102 C9H6ClO+ 2 165.0102 0.01
165.0343 C9H8ClN+ 1 165.034 2.19
166.0419 C9H9ClN+ 2 166.0418 0.82
167.0261 C6H11Cl2N+ 2 167.0263 -1.35
170.0601 C11H8NO+ 2 170.06 0.47
171.0681 C11H9NO+ 2 171.0679 1.55
176.0262 C10H7ClN+ 2 176.0262 0.44
177.0342 C10H8ClN+ 2 177.034 1.08
178.0419 C10H9ClN+ 1 178.0418 0.43
182.027 C8H8NO2S+ 1 182.027 -0.31
184.0429 C8H10NO2S+ 1 184.0427 1.33
188.0262 C11H7ClN+ 2 188.0262 0.41
192.0211 C10H7ClNO+ 2 192.0211 0.17
194.0369 C10H9ClNO+ 1 194.0367 0.83
197.0507 C9H11NO2S+ 1 197.0505 0.91
198.0584 C9H12NO2S+ 1 198.0583 0.63
206.0369 C11H9ClNO+ 2 206.0367 0.83
208.0432 C10H10NO2S+ 1 208.0427 2.37
210.0583 C10H12NO2S+ 1 210.0583 0.07
217.0085 C9H10ClO2S+ 2 217.0085 -0.02
227.9979 C10H8Cl2NO+ 1 227.9977 0.63
229.0058 C10H9Cl2NO+ 1 229.0056 0.87
238.0532 C11H12NO3S+ 2 238.0532 -0.21
241.0056 C11H9Cl2NO+ 2 241.0056 0.12
244.0194 C10H11ClNO2S+ 1 244.0194 0.07
254.004 C11H9ClNO2S+ 1 254.0037 1.25
307.9909 C11H12Cl2NO3S+ 1 307.9909 -0.02
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
51.0228 15934.4 2
63.0227 8198.4 1
63.9949 82532.7 13
65.0385 7193.8 1
77.0385 18982.5 3
78.0464 8915.9 1
78.9848 272799.7 46
79.0542 18664.3 3
82.945 3492548 591
90.0465 6530 1
91.0543 1028943.5 174
92.062 118855.1 20
93.0699 19474.4 3
95.0492 20408.3 3
102.0464 312873.9 52
103.0543 581053.2 98
104.0494 9627 1
104.0621 82264.4 13
105.0335 27984.2 4
105.07 153759.9 26
107.0492 292412.4 49
109.0107 16586.3 2
109.956 92176.1 15
115.0543 585730 99
116.0495 7814.8 1
116.0622 17684.5 2
117.0573 110973.9 18
117.07 57106.6 9
118.0652 3678546.2 622
119.0493 426066.7 72
119.073 5378422.5 910
120.057 3153399.8 533
120.0808 859401.8 145
121.0649 22184.1 3
123.0263 8890.9 1
127.9665 75259.7 12
128.0495 160085 27
128.0621 267574.1 45
129.0573 96994.8 16
130.0652 809880 137
131.0492 292812.1 49
131.073 393761.2 66
132.057 1033010.9 174
133.0649 34775.4 5
134.0601 150406 25
134.0963 47386.5 8
135.0263 8646.4 1
135.0442 7002.7 1
137.0153 15363.2 2
138.0231 217305.4 36
139.9666 5955.4 1
141.0572 7395.5 1
142.0653 151373.2 25
145.0524 15842 2
145.0649 49445.6 8
146.0601 1803806.6 305
149.0153 9495.2 1
150.0231 368026.3 62
151.0213 17707.8 2
151.031 128042.2 21
151.0628 50849.1 8
155.0258 162244.4 27
155.0604 149049.6 25
157.0522 8707.6 1
158.0601 288550.4 48
159.0677 8720.3 1
160.0756 7176.7 1
161.0473 29443.5 4
162.0232 22382.3 3
163.031 246771.7 41
164.0263 24569 4
165.0102 45664.1 7
165.0343 24143.4 4
166.0419 33684.1 5
167.0261 23555.3 3
170.0601 685217.8 116
171.0681 25088.1 4
176.0262 76225.5 12
177.0342 47436.1 8
178.0419 7689.4 1
182.027 48235.3 8
184.0429 6781.8 1
188.0262 8163.7 1
192.0211 14992.3 2
194.0369 155652.3 26
197.0507 330173.7 55
198.0584 5900196.5 999
206.0369 476897 80
208.0432 70033.3 11
210.0583 51395.8 8
217.0085 7013.5 1
227.9979 23011.2 3
229.0058 2213808.5 374
238.0532 15943.4 2
241.0056 72244.4 12
244.0194 16632.9 2
254.004 34593.4 5
307.9909 16275.4 2
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