ACCESSION: MSBNK-Eawag-EQ363406
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 90; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$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: splash10-0159-4900000000-537a96511f9b128136dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.43
51.0229 C4H3+ 1 51.0229 -0.72
53.0386 C4H5+ 1 53.0386 0.82
55.0179 C3H3O+ 1 55.0178 0.16
62.9898 CH3OS+ 1 62.9899 -1.46
63.9949 CH3ClN+ 1 63.9949 0.11
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.16
67.0542 C5H7+ 1 67.0542 0.05
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 0.24
78.9848 CH3O2S+ 1 78.9848 -0.09
79.0542 C6H7+ 1 79.0542 0.17
80.013 C4H2NO+ 1 80.0131 -0.88
80.0494 C5H6N+ 1 80.0495 -0.94
81.0335 C5H5O+ 1 81.0335 0.23
82.945 CHCl2+ 1 82.945 -0.14
89.0386 C7H5+ 1 89.0386 0.49
90.0464 C7H6+ 1 90.0464 0.32
91.0543 C7H7+ 1 91.0542 0.37
92.0621 C7H8+ 1 92.0621 0.2
93.0572 C6H7N+ 1 93.0573 -0.76
93.0699 C7H9+ 1 93.0699 0.57
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 2 95.0491 0.2
101.0385 C8H5+ 1 101.0386 -0.46
102.0464 C8H6+ 1 102.0464 0.28
103.0542 C8H7+ 1 103.0542 0.23
104.0495 C7H6N+ 1 104.0495 -0.05
104.062 C8H8+ 1 104.0621 -0.5
105.0335 C7H5O+ 2 105.0335 0.46
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 -0.16
106.0652 C7H8N+ 1 106.0651 0.8
107.0492 C7H7O+ 2 107.0491 0.27
108.0569 C7H8O+ 1 108.057 -0.8
109.0107 C6H5S+ 1 109.0106 0.11
109.9558 C2H2Cl2N+ 1 109.9559 -0.37
115.0543 C9H7+ 1 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 -0.13
116.0621 C9H8+ 1 116.0621 0.5
117.0573 C8H7N+ 1 117.0573 0.25
118.0651 C8H8N+ 1 118.0651 0.12
119.0493 C8H7O+ 2 119.0491 0.91
119.073 C8H9N+ 1 119.073 0.41
120.057 C8H8O+ 2 120.057 0.2
120.0808 C8H10N+ 1 120.0808 0.2
127.0542 C10H7+ 1 127.0542 0.11
128.0495 C9H6N+ 1 128.0495 0.27
128.0621 C10H8+ 1 128.0621 0.22
129.0447 C8H5N2+ 1 129.0447 0.04
129.0573 C9H7N+ 1 129.0573 0.15
130.0652 C9H8N+ 1 130.0651 0.57
131.0492 C9H7O+ 2 131.0491 0.37
131.073 C9H9N+ 1 131.073 0.45
132.057 C9H8O+ 2 132.057 0.18
134.0601 C8H8NO+ 1 134.06 0.15
134.0964 C9H12N+ 1 134.0964 -0.42
135.0681 C8H9NO+ 1 135.0679 1.66
137.0153 C8H6Cl+ 1 137.0153 0.48
138.0231 C8H7Cl+ 1 138.0231 0.29
140.0495 C10H6N+ 2 140.0495 0.03
141.0573 C10H7N+ 2 141.0573 0.28
142.0652 C10H8N+ 2 142.0651 0.8
143.0731 C10H9N+ 2 143.073 0.97
145.0648 C10H9O+ 2 145.0648 -0.01
146.0601 C9H8NO+ 1 146.06 0.27
149.0155 C9H6Cl+ 1 149.0153 1.45
150.0232 C9H7Cl+ 1 150.0231 1.07
151.0211 C8H7OS+ 2 151.0212 -0.81
151.0629 C8H9NO2+ 1 151.0628 0.53
155.0604 C4H13NO3S+ 1 155.0611 -4.1
158.0602 C10H8NO+ 2 158.06 0.95
159.0677 C10H9NO+ 1 159.0679 -0.73
161.0474 C9H7NO2+ 2 161.0471 1.43
162.023 C10H7Cl+ 1 162.0231 -0.55
163.031 C10H8Cl+ 1 163.0309 0.65
164.0261 C9H7ClN+ 2 164.0262 -0.26
165.0104 C9H6ClO+ 2 165.0102 1.22
166.032 C8H8NOS+ 1 166.0321 -0.43
170.0601 C11H8NO+ 2 170.06 0.53
176.0262 C10H7ClN+ 2 176.0262 0.44
188.0263 C11H7ClN+ 2 188.0262 0.78
197.0503 C9H11NO2S+ 2 197.0505 -0.87
198.0583 C9H12NO2S+ 1 198.0583 -0.13
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
50.015 18142.6 2
51.0229 19313 2
53.0386 58917.3 9
55.0179 14414.7 2
62.9898 7232.4 1
63.9949 134650.7 20
65.0386 138226.9 21
66.0464 14221.2 2
67.0416 9173.1 1
67.0542 7666 1
76.0307 22142.1 3
77.0385 83859.1 12
78.0464 101790.2 15
78.9848 397186.8 61
79.0542 142136.1 21
80.013 7808.3 1
80.0494 18931.8 2
81.0335 6773.8 1
82.945 6500915 999
89.0386 39227.7 6
90.0464 48674.3 7
91.0543 4035752 620
92.0621 524221.1 80
93.0572 43002.6 6
93.0699 87894.6 13
94.0652 8063.2 1
95.0492 221934.8 34
101.0385 7908 1
102.0464 662095.4 101
103.0542 2602314 399
104.0495 387175.1 59
104.062 120233.1 18
105.0335 52480.9 8
105.0448 140428.5 21
105.0699 74964.3 11
106.0652 72849.7 11
107.0492 335157.1 51
108.0569 6918 1
109.0107 17705.3 2
109.9558 44176.5 6
115.0543 1296452.8 199
116.0495 48428.4 7
116.0621 24691.3 3
117.0573 450160.7 69
118.0651 6116984.5 940
119.0493 221046.5 33
119.073 4104728.8 630
120.057 390645.8 60
120.0808 620622.4 95
127.0542 58435.4 8
128.0495 845334.2 129
128.0621 393061.6 60
129.0447 51436.4 7
129.0573 114471.3 17
130.0652 1344059 206
131.0492 655180.8 100
131.073 182319.2 28
132.057 266988.9 41
134.0601 244344.1 37
134.0964 15012.9 2
135.0681 8293.9 1
137.0153 35421.9 5
138.0231 87258.9 13
140.0495 40750.1 6
141.0573 21191 3
142.0652 183822.5 28
143.0731 7977.5 1
145.0648 77765.2 11
146.0601 501553.6 77
149.0155 20597.2 3
150.0232 29071.2 4
151.0211 14009.9 2
151.0629 230294.3 35
155.0604 197368 30
158.0602 54679.8 8
159.0677 7392.4 1
161.0474 33007 5
162.023 9553.3 1
163.031 19448.4 2
164.0261 28289.4 4
165.0104 21251.6 3
166.032 26847.2 4
170.0601 213452.9 32
176.0262 22853.3 3
188.0263 6752.8 1
197.0503 7218.9 1
198.0583 136144 20
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