ACCESSION: MSBNK-Eawag-EQ363407
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-00lu-9700000000-a76f301fb61bcb8ebf8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0227 C4H3+ 1 51.0229 -3.66
53.0386 C4H5+ 1 53.0386 0.82
55.0179 C3H3O+ 1 55.0178 0.34
62.9899 CH3OS+ 1 62.9899 -0.03
63.0228 C5H3+ 1 63.0229 -1.37
63.9949 CH3ClN+ 1 63.9949 0.26
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.14
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.22
76.0307 C6H4+ 1 76.0308 -0.55
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 0.36
78.9848 CH3O2S+ 1 78.9848 0.29
79.0542 C6H7+ 1 79.0542 0.17
80.0494 C5H6N+ 1 80.0495 -0.32
81.0336 C5H5O+ 2 81.0335 1.34
82.945 CHCl2+ 1 82.945 -0.02
89.0386 C7H5+ 1 89.0386 0.26
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.59
92.0621 C7H8+ 1 92.0621 0.2
93.0573 C6H7N+ 1 93.0573 0.53
93.07 C7H9+ 1 93.0699 1.32
94.0413 C6H6O+ 2 94.0413 0.25
95.0492 C6H7O+ 2 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.41
101.0387 C8H5+ 1 101.0386 0.73
102.0465 C8H6+ 1 102.0464 0.57
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.14
104.0619 C8H8+ 1 104.0621 -1.07
105.0448 C6H5N2+ 1 105.0447 0.53
106.0651 C7H8N+ 1 106.0651 0.14
107.0492 C7H7O+ 2 107.0491 0.36
113.0386 C9H5+ 1 113.0386 0.03
114.0465 C9H6+ 1 114.0464 0.51
115.0543 C9H7+ 1 115.0542 0.72
116.0496 C8H6N+ 1 116.0495 0.81
116.062 C9H8+ 1 116.0621 -0.79
117.0573 C8H7N+ 1 117.0573 0.42
118.0652 C8H8N+ 1 118.0651 0.21
119.0491 C8H7O+ 2 119.0491 0.07
119.073 C8H9N+ 1 119.073 0.67
120.057 C8H8O+ 2 120.057 0.53
120.0809 C8H10N+ 1 120.0808 1.03
126.0465 C10H6+ 1 126.0464 0.86
127.0542 C10H7+ 1 127.0542 0.11
128.0495 C9H6N+ 2 128.0495 0.5
128.0621 C10H8+ 1 128.0621 0.38
129.0447 C8H5N2+ 1 129.0447 0.2
129.0573 C9H7N+ 1 129.0573 0.15
130.0652 C9H8N+ 1 130.0651 0.65
131.0492 C9H7O+ 2 131.0491 0.52
132.057 C9H8O+ 2 132.057 0.41
134.0601 C8H8NO+ 1 134.06 0.3
137.0151 C8H6Cl+ 1 137.0153 -0.98
140.0495 C10H6N+ 2 140.0495 0.25
141.0573 C10H7N+ 2 141.0573 0.28
142.0652 C10H8N+ 2 142.0651 0.38
145.0648 C10H9O+ 2 145.0648 0.13
146.06 C9H8NO+ 1 146.06 -0.07
149.0156 C9H6Cl+ 1 149.0153 2.19
151.0629 C8H9NO2+ 1 151.0628 0.93
153.0574 C11H7N+ 2 153.0573 0.32
155.0605 C4H13NO3S+ 1 155.0611 -3.91
161.0473 C9H7NO2+ 2 161.0471 1.24
164.0261 C9H7ClN+ 2 164.0262 -0.45
166.0321 C8H8NOS+ 1 166.0321 0.11
170.0601 C11H8NO+ 2 170.06 0.29
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
50.0151 38629.9 4
51.0227 33453 4
53.0386 295486.9 36
55.0179 43221.6 5
62.9899 20723.9 2
63.0228 46853.1 5
63.9949 108229.8 13
65.0386 723531.1 90
66.0464 53002.3 6
67.0417 47058.5 5
74.0151 29615.8 3
75.0229 91053.2 11
76.0307 91964.9 11
77.0385 264083.8 33
78.0464 227370.5 28
78.9848 111431.6 13
79.0542 195997.8 24
80.0494 85763.3 10
81.0336 54878.5 6
82.945 7985492 999
89.0386 240116.2 30
90.0465 187663 23
91.0543 5790784 724
92.0621 399762.4 50
93.0573 64202.8 8
93.07 26658.6 3
94.0413 25160.8 3
95.0492 980883 122
96.0444 17235.5 2
101.0387 63069.3 7
102.0465 721704.4 90
103.0543 2687176.8 336
104.0495 799757.5 100
104.0619 40844.2 5
105.0448 725377.4 90
106.0651 67009.8 8
107.0492 185507.8 23
113.0386 18290 2
114.0465 21542.4 2
115.0543 1206737 150
116.0496 76337.1 9
116.062 16090.2 2
117.0573 840850.8 105
118.0652 4420643.5 553
119.0491 91955.2 11
119.073 517367.8 64
120.057 66030.4 8
120.0809 72092.2 9
126.0465 37200.9 4
127.0542 52158.6 6
128.0495 394129.7 49
128.0621 307282.5 38
129.0447 226008.8 28
129.0573 61322 7
130.0652 1005992.8 125
131.0492 395416 49
132.057 25862.6 3
134.0601 85645.3 10
137.0151 13605.3 1
140.0495 62475.6 7
141.0573 18796.1 2
142.0652 31890.7 3
145.0648 24380.6 3
146.06 86599.4 10
149.0156 15570.3 1
151.0629 60206.3 7
153.0574 15289.3 1
155.0605 97741.6 12
161.0473 8738.5 1
164.0261 9250.8 1
166.0321 8462 1
170.0601 51086.8 6
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