ACCESSION: MSBNK-Eawag-EQ363408
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-001l-9300000000-bb3b19091dae5bed4a83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 1.07
62.0152 C5H2+ 1 62.0151 1.27
62.9633 CClO+ 1 62.9632 0.97
62.99 CH3OS+ 1 62.9899 1.08
63.023 C5H3+ 1 63.0229 0.37
63.9949 CH3ClN+ 1 63.9949 1.04
64.0308 C5H4+ 1 64.0308 0.29
65.0386 C5H5+ 1 65.0386 0.51
66.0465 C5H6+ 1 66.0464 0.88
67.0417 C4H5N+ 1 67.0417 0.14
67.0542 C5H7+ 1 67.0542 0.05
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.09
75.971 C2HClO+ 1 75.971 -0.71
76.0307 C6H4+ 1 76.0308 -0.28
77.0386 C6H5+ 1 77.0386 -0.35
78.0339 C5H4N+ 1 78.0338 0.44
78.0464 C6H6+ 1 78.0464 0.24
78.9849 CH3O2S+ 1 78.9848 1.18
79.0542 C6H7+ 1 79.0542 0.3
80.0494 C5H6N+ 1 80.0495 -0.57
81.0336 C5H5O+ 1 81.0335 0.97
82.945 CHCl2+ 1 82.945 -0.02
86.015 C7H2+ 1 86.0151 -1.53
87.0229 C7H3+ 1 87.0229 0.27
88.0308 C7H4+ 1 88.0308 0.66
89.0386 C7H5+ 1 89.0386 0.26
90.0465 C7H6+ 1 90.0464 0.98
91.0543 C7H7+ 1 91.0542 0.59
92.0495 C6H6N+ 1 92.0495 0.48
92.0621 C7H8+ 1 92.0621 0.2
93.0573 C6H7N+ 1 93.0573 0.21
94.0414 C6H6O+ 2 94.0413 0.78
95.0492 C6H7O+ 2 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.41
101.0386 C8H5+ 1 101.0386 0.63
102.0464 C8H6+ 1 102.0464 0.47
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.14
105.0448 C6H5N2+ 1 105.0447 0.62
106.0651 C7H8N+ 1 106.0651 -0.24
107.0492 C7H7O+ 2 107.0491 0.18
113.0386 C9H5+ 1 113.0386 0.56
114.0464 C9H6+ 1 114.0464 0.42
115.0543 C9H7+ 1 115.0542 0.64
116.0495 C8H6N+ 1 116.0495 0.3
117.0573 C8H7N+ 1 117.0573 0.34
118.0652 C8H8N+ 1 118.0651 0.29
119.0493 C8H7O+ 2 119.0491 0.91
119.073 C8H9N+ 1 119.073 0.67
125.0388 C10H5+ 1 125.0386 1.63
126.0465 C10H6+ 1 126.0464 1.02
127.0417 C9H5N+ 1 127.0417 0.23
127.0544 C10H7+ 1 127.0542 1.52
128.0495 C9H6N+ 1 128.0495 0.35
128.0621 C10H8+ 1 128.0621 0.38
129.0448 C2H11NO3S+ 1 129.0454 -4.85
129.0574 C9H7N+ 2 129.0573 0.38
130.0403 C7H4N3+ 2 130.04 2.28
130.0652 C9H8N+ 1 130.0651 0.8
131.0492 C9H7O+ 2 131.0491 0.75
134.06 C8H8NO+ 1 134.06 -0.3
140.0496 C10H6N+ 2 140.0495 0.75
146.0598 C9H8NO+ 1 146.06 -1.58
155.0604 C4H13NO3S+ 1 155.0611 -4.42
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
50.0151 155622.6 21
51.0229 123554.5 17
53.0022 35637.2 4
53.0386 395638.9 54
55.0179 51669.8 7
62.0152 33472.1 4
62.9633 13438.7 1
62.99 18423.4 2
63.023 192097.4 26
63.9949 51692.1 7
64.0308 21890.2 3
65.0386 1429453.1 197
66.0465 67352.9 9
67.0417 67845.7 9
67.0542 7831.8 1
74.0151 66091.3 9
75.0229 245957.5 34
75.971 13753.5 1
76.0307 173040.3 23
77.0386 473368.1 65
78.0339 21114.7 2
78.0464 210626.6 29
78.9849 13539.7 1
79.0542 104738.1 14
80.0494 94152 13
81.0336 85833.4 11
82.945 7217785 999
86.015 7602.2 1
87.0229 17562.1 2
88.0308 22292.4 3
89.0386 698376.4 96
90.0465 279054.2 38
91.0543 4474409 619
92.0495 18118.5 2
92.0621 69151.7 9
93.0573 44923.7 6
94.0414 42171.3 5
95.0492 1425573.6 197
96.0444 35650.2 4
101.0386 52632.3 7
102.0464 503830.8 69
103.0543 1200886.9 166
104.0495 407370.3 56
105.0448 957555.8 132
106.0651 20466.5 2
107.0492 50758.8 7
113.0386 49451.4 6
114.0464 14719.7 2
115.0543 656826 90
116.0495 60881.2 8
117.0573 739165.1 102
118.0652 1228622.6 170
119.0493 50410.4 6
119.073 17935.3 2
125.0388 7273.2 1
126.0465 56515.5 7
127.0417 14931.5 2
127.0544 29333.2 4
128.0495 86481.4 11
128.0621 141690.2 19
129.0448 116707 16
129.0574 18257.9 2
130.0403 26598.3 3
130.0652 333626.6 46
131.0492 82582.8 11
134.06 15744.2 2
140.0496 26780.1 3
146.0598 8039.8 1
155.0604 23670.2 3
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