ACCESSION: MSBNK-Eawag-EQ363405
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0159-2900000000-d4981a90daac408c97a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.68
53.0386 C4H5+ 1 53.0386 1.01
55.0178 C3H3O+ 1 55.0178 -1.29
62.9899 CH3OS+ 1 62.9899 0.12
63.0228 C5H3+ 1 63.0229 -2.48
63.9949 CH3ClN+ 1 63.9949 0.26
65.0385 C5H5+ 1 65.0386 -0.87
67.0542 C5H7+ 1 67.0542 0.2
74.0237 C2H4NO2+ 1 74.0237 -0.06
77.0383 C6H5+ 1 77.0386 -2.94
78.0465 C6H6+ 1 78.0464 1.39
78.9848 CH3O2S+ 1 78.9848 0.04
79.0543 C6H7+ 1 79.0542 0.42
80.013 C4H2NO+ 1 80.0131 -1.13
82.945 CHCl2+ 1 82.945 -0.02
89.0385 C7H5+ 1 89.0386 -0.97
91.0543 C7H7+ 1 91.0542 0.59
92.0621 C7H8+ 1 92.0621 0.31
93.0573 C6H7N+ 1 93.0573 0.53
93.07 C7H9+ 1 93.0699 1.43
94.0651 C6H8N+ 1 94.0651 -0.27
95.0492 C6H7O+ 2 95.0491 0.51
102.0465 C8H6+ 1 102.0464 0.57
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.14
104.0621 C8H8+ 1 104.0621 0.08
105.0336 C7H5O+ 2 105.0335 0.66
105.0448 C6H5N2+ 1 105.0447 0.81
105.0699 C8H9+ 1 105.0699 0.51
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 2 107.0491 0.36
109.0106 C6H5S+ 1 109.0106 -0.07
109.9559 C2H2Cl2N+ 1 109.9559 0.54
115.0543 C9H7+ 1 115.0542 0.81
116.0495 C8H6N+ 1 116.0495 -0.05
116.0622 C9H8+ 1 116.0621 0.85
117.0574 C8H7N+ 1 117.0573 0.59
117.0698 C9H9+ 1 117.0699 -0.66
118.0652 C8H8N+ 1 118.0651 0.38
119.0493 C8H7O+ 2 119.0491 0.91
119.073 C8H9N+ 1 119.073 0.58
120.057 C8H8O+ 2 120.057 0.45
120.0808 C8H10N+ 1 120.0808 0.37
121.0648 C8H9O+ 2 121.0648 0.24
127.0541 C10H7+ 1 127.0542 -0.92
128.0495 C9H6N+ 2 128.0495 0.5
128.0621 C10H8+ 1 128.0621 0.46
129.0573 C9H7N+ 1 129.0573 0.07
130.0652 C9H8N+ 1 130.0651 0.8
131.0492 C9H7O+ 2 131.0491 0.52
131.073 C9H9N+ 1 131.073 0.6
132.057 C9H8O+ 2 132.057 0.56
134.06 C8H8NO+ 1 134.06 0.07
134.0965 C9H12N+ 1 134.0964 0.55
137.0154 C8H6Cl+ 1 137.0153 0.99
138.0231 C8H7Cl+ 1 138.0231 0.37
140.0496 C10H6N+ 2 140.0495 0.75
141.0576 C10H7N+ 2 141.0573 2.19
142.0652 C10H8N+ 2 142.0651 0.73
143.0731 C10H9N+ 2 143.073 1.04
145.0523 C9H7NO+ 2 145.0522 0.45
145.0649 C10H9O+ 2 145.0648 0.54
146.0601 C9H8NO+ 1 146.06 0.48
149.0153 C9H6Cl+ 1 149.0153 0.11
150.0232 C9H7Cl+ 1 150.0231 0.87
151.0212 C8H7OS+ 2 151.0212 -0.15
151.031 C9H8Cl+ 1 151.0309 0.83
151.0628 C8H9NO2+ 1 151.0628 0.33
155.0258 C8H8ClO+ 2 155.0258 0.01
155.0605 C4H13NO3S+ 1 155.0611 -3.91
158.0601 C10H8NO+ 2 158.06 0.69
159.0677 C10H9NO+ 1 159.0679 -1.1
161.0472 C9H7NO2+ 2 161.0471 0.75
162.0232 C10H7Cl+ 1 162.0231 0.87
163.031 C10H8Cl+ 1 163.0309 0.71
164.0263 C9H7ClN+ 2 164.0262 0.59
165.01 C9H6ClO+ 2 165.0102 -1.02
166.0323 C8H8NOS+ 1 166.0321 1.14
166.042 C9H9ClN+ 2 166.0418 1.43
167.0262 C6H11Cl2N+ 2 167.0263 -0.82
169.0316 C8H9O2S+ 2 169.0318 -0.81
170.0601 C11H8NO+ 2 170.06 0.65
171.0679 C11H9NO+ 2 171.0679 0.14
176.0262 C10H7ClN+ 2 176.0262 0.27
177.0341 C10H8ClN+ 2 177.034 0.57
181.0316 C9H9O2S+ 2 181.0318 -0.87
182.0271 C8H8NO2S+ 1 182.027 0.19
188.0263 C11H7ClN+ 2 188.0262 0.73
192.0208 C10H7ClNO+ 2 192.0211 -1.29
194.0367 C10H9ClNO+ 1 194.0367 -0.04
197.0507 C9H11NO2S+ 1 197.0505 0.86
198.0584 C9H12NO2S+ 1 198.0583 0.63
206.0368 C11H9ClNO+ 2 206.0367 0.45
208.0428 C10H10NO2S+ 1 208.0427 0.36
229.0057 C10H9Cl2NO+ 1 229.0056 0.65
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
51.0228 15850 2
53.0386 15283.6 2
55.0178 7712.1 1
62.9899 9557.6 1
63.0228 7067.8 1
63.9949 138032.3 19
65.0385 47811.9 6
67.0542 9155.9 1
74.0237 16306.4 2
77.0383 48189.7 6
78.0465 41369 5
78.9848 454467 65
79.0543 59614.7 8
80.013 9112 1
82.945 5597234.5 807
89.0385 9008.3 1
91.0543 2677226.2 386
92.0621 398607.6 57
93.0573 18360.8 2
93.07 61715.3 8
94.0651 17697.6 2
95.0492 64629.7 9
102.0465 561393.9 81
103.0543 1750804.8 252
104.0495 130845.1 18
104.0621 145127 20
105.0336 41302.6 5
105.0448 39138.4 5
105.0699 99775.3 14
106.0652 34478.1 4
107.0492 357154.3 51
109.0106 16475.9 2
109.9559 102581 14
115.0543 1084233.8 156
116.0495 21493.8 3
116.0622 37030.7 5
117.0574 237241.5 34
117.0698 30929.2 4
118.0652 5494432 792
119.0493 394604.8 56
119.073 6922212 999
120.057 1407007 203
120.0808 1137134 164
121.0648 8605.9 1
127.0541 28024.1 4
128.0495 612214.4 88
128.0621 425251.2 61
129.0573 118069.5 17
130.0652 1321036.4 190
131.0492 577677.7 83
131.073 375827 54
132.057 623137.4 89
134.06 286030.6 41
134.0965 37411.8 5
137.0154 30421.3 4
138.0231 198989.9 28
140.0496 17841.5 2
141.0576 13889.2 2
142.0652 258042.6 37
143.0731 8387.2 1
145.0523 8160.4 1
145.0649 102015.4 14
146.0601 1056869 152
149.0153 22347.7 3
150.0232 120820.1 17
151.0212 20329.2 2
151.031 27787.7 4
151.0628 173289.9 25
155.0258 33170.2 4
155.0605 235387.4 33
158.0601 149154.8 21
159.0677 23394 3
161.0472 39431.4 5
162.0232 16487.7 2
163.031 83798.8 12
164.0263 34629.2 4
165.01 29941.6 4
166.0323 8339.2 1
166.042 26185 3
167.0262 7041.9 1
169.0316 7530.2 1
170.0601 461222.9 66
171.0679 24134.6 3
176.0262 55913 8
177.0341 33069.2 4
181.0316 15520.5 2
182.0271 23722 3
188.0263 28594.8 4
192.0208 7012.7 1
194.0367 27363.6 3
197.0507 71964.8 10
198.0584 1352959.6 195
206.0368 62897.6 9
208.0428 22788.3 3
229.0057 116439.8 16
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