ACCESSION: MSBNK-Eawag-EQ363409
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-001i-9100000000-e3a3a7005214d91d6e63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.05
52.0182 C3H2N+ 1 52.0182 0.66
52.0307 C4H4+ 1 52.0308 -0.22
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 0.71
61.0073 C5H+ 1 61.0073 1.04
62.0151 C5H2+ 1 62.0151 0.14
62.9633 CClO+ 1 62.9632 0.81
63.023 C5H3+ 1 63.0229 0.53
63.9949 CH3ClN+ 1 63.9949 0.26
64.0308 C5H4+ 1 64.0308 0.13
65.0386 C5H5+ 1 65.0386 0.67
66.0465 C5H6+ 1 66.0464 0.88
67.0417 C4H5N+ 1 67.0417 -0.01
67.0543 C5H7+ 1 67.0542 0.94
74.0151 C6H2+ 1 74.0151 -0.02
75.0229 C6H3+ 1 75.0229 0.05
75.9711 C2HClO+ 1 75.971 0.48
76.0307 C6H4+ 1 76.0308 -0.28
77.0386 C6H5+ 1 77.0386 -0.22
78.0339 C5H4N+ 1 78.0338 0.95
78.0464 C6H6+ 1 78.0464 0.36
79.0417 C5H5N+ 1 79.0417 0.37
79.0542 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 0.05
81.0335 C5H5O+ 1 81.0335 0.48
82.945 CHCl2+ 1 82.945 0.1
86.0152 C7H2+ 1 86.0151 0.56
87.023 C7H3+ 1 87.0229 1.07
88.0308 C7H4+ 1 88.0308 0.66
89.0386 C7H5+ 1 89.0386 0.38
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.7
92.0496 C6H6N+ 1 92.0495 1.35
93.0575 C6H7N+ 1 93.0573 2.25
94.0414 C6H6O+ 2 94.0413 0.68
95.0492 C6H7O+ 2 95.0491 0.62
96.0445 C5H6NO+ 1 96.0444 0.83
101.0387 C8H5+ 1 101.0386 0.92
102.0465 C8H6+ 1 102.0464 0.67
103.0543 C8H7+ 1 103.0542 0.52
104.0495 C7H6N+ 1 104.0495 0.04
105.0448 C6H5N2+ 1 105.0447 0.62
107.0491 C7H7O+ 1 107.0491 -0.48
113.0387 C9H5+ 1 113.0386 0.74
114.0464 C9H6+ 1 114.0464 0.25
115.0543 C9H7+ 1 115.0542 0.64
116.0495 C8H6N+ 1 116.0495 0.21
117.0573 C8H7N+ 1 117.0573 0.42
118.0652 C8H8N+ 1 118.0651 0.38
119.0492 C8H7O+ 2 119.0491 0.75
126.0466 C10H6+ 1 126.0464 1.49
127.0544 C10H7+ 1 127.0542 1.13
128.0496 C9H6N+ 2 128.0495 0.97
128.062 C10H8+ 1 128.0621 -0.01
129.0447 C8H5N2+ 1 129.0447 -0.5
130.0402 C7H4N3+ 2 130.04 1.97
130.0653 C9H8N+ 1 130.0651 1.26
131.0493 C9H7O+ 2 131.0491 1.13
140.0495 C10H6N+ 2 140.0495 0.25
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
50.0152 462084.8 72
51.023 339643.3 53
52.0182 12689.7 1
52.0307 14070.5 2
53.0022 68138.3 10
53.0386 343890.3 53
55.0179 51437.7 8
61.0073 22860.4 3
62.0151 105896.6 16
62.9633 32795.9 5
63.023 545200.9 85
63.9949 41082.9 6
64.0308 58817.5 9
65.0386 1951378.1 306
66.0465 67104.8 10
67.0417 52359.2 8
67.0543 17078.1 2
74.0151 187567.2 29
75.0229 385795.8 60
75.9711 22802 3
76.0307 197618 31
77.0386 572172.8 89
78.0339 34127.3 5
78.0464 160487.3 25
79.0417 13800.3 2
79.0542 37658 5
80.0495 74565.6 11
81.0335 61010.9 9
82.945 6365310.5 999
86.0152 14450.6 2
87.023 45696 7
88.0308 27661.7 4
89.0386 1046424.2 164
90.0465 281858.2 44
91.0543 2593973.5 407
92.0496 19010.2 2
93.0575 15523.7 2
94.0414 16714.3 2
95.0492 1152667.8 180
96.0445 32802.4 5
101.0387 19334 3
102.0465 311241 48
103.0543 414211.4 65
104.0495 136049.9 21
105.0448 847094.7 132
107.0491 7010.6 1
113.0387 40055.5 6
114.0464 13314 2
115.0543 259178.5 40
116.0495 33032.4 5
117.0573 504227.4 79
118.0652 248881.6 39
119.0492 17464.8 2
126.0466 34610 5
127.0544 16283.6 2
128.0496 28186.6 4
128.062 36616 5
129.0447 42472 6
130.0402 16038.8 2
130.0653 85242.9 13
131.0493 6578.3 1
140.0495 16809.2 2
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