ACCESSION: MSBNK-Eawag-EQ366556
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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 3665
CH$NAME: Dicloxacillin
CH$NAME: 6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17Cl2N3O5S
CH$EXACT_MASS: 469.02660
CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
CH$LINK: CAS
3116-76-5
CH$LINK: PUBCHEM
CID:3041
CH$LINK: INCHIKEY
YFAGHNZHGGCZAX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2933
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 468.0196
MS$FOCUSED_ION: PRECURSOR_M/Z 468.0193
MS$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: splash10-00yi-9100000000-d11f5bcbd3f84f37d121
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.65
56.9805 C2HS- 1 56.9804 1.32
57.9758 CNS- 1 57.9757 1.15
58.9962 C2H3S- 1 58.9961 1.79
64.0194 C4H2N- 1 64.0193 1.36
65.0146 C3HN2- 1 65.0145 1.21
65.9986 C3NO- 1 65.9985 1.56
67.019 C4H3O- 1 67.0189 1.52
70.9837 C2HNS- 1 70.9835 2.13
71.9916 C2H2NS- 1 71.9913 3.01
72.9993 C2H3NS- 1 72.9992 2.35
74.0071 C2H4NS- 1 74.007 1.84
74.9912 C2H3OS- 1 74.991 1.88
81.9758 C3NS- 1 81.9757 0.69
82.0299 C4H4NO- 2 82.0298 1.13
83.014 C4H3O2- 2 83.0139 1.29
83.9915 C3H2NS- 1 83.9913 1.74
90.035 C6H4N- 1 90.0349 0.41
99.9864 C3H2NOS- 2 99.9863 1.02
107.0251 C5H3N2O- 2 107.0251 0.6
110.9913 C2H6ClNS- 2 110.9915 -1.95
112.9942 C4H3NOS- 2 112.9941 0.86
113.0272 C8H3N- 2 113.0271 1.26
114.0352 C8H4N- 2 114.0349 2.17
115.0303 C7H3N2- 1 115.0302 0.77
116.0143 C7H2NO- 2 116.0142 0.63
118.0302 C4H7ClN2- 2 118.0303 -0.97
123.9961 C6H3ClN- 1 123.996 1.45
135.9963 C7H3ClN- 1 135.996 2.28
139.0301 C9H3N2- 1 139.0302 -0.44
140.0509 C10H6N- 2 140.0506 2.34
141.0461 C9H5N2- 2 141.0458 1.97
151.9911 C4H6Cl2N2- 3 151.9914 -1.46
152.038 C10H4N2- 2 152.038 0.09
166.03 C11H4NO- 4 166.0298 0.86
168.0457 C11H6NO- 3 168.0455 1.27
169.0408 C10H5N2O- 3 169.0407 0.32
174.9956 C10H4ClO- 3 174.9956 -0.32
175.0067 C9H4ClN2- 4 175.0068 -0.74
183.0025 C10H3N2S- 1 183.0022 1.52
183.9732 C8H4Cl2N- 2 183.9726 2.89
189.9943 C6H6O5S- 5 189.9941 0.67
191.002 C6H7O5S- 5 191.002 0.38
193.0408 C12H5N2O- 3 193.0407 0.49
218.9794 C10H4ClN2S- 2 218.9789 2.28
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
50.0036 14215.9 53
56.9805 18700.7 70
57.9758 93726.2 351
58.9962 14959.2 56
64.0194 5765.3 21
65.0146 9710.6 36
65.9986 266631.3 999
67.019 10475.6 39
70.9837 91403.8 342
71.9916 10134.9 37
72.9993 188279.1 705
74.0071 3243.2 12
74.9912 120820.6 452
81.9758 5913.2 22
82.0299 85657.3 320
83.014 266512 998
83.9915 4152.7 15
90.035 4544.9 17
99.9864 5321.2 19
107.0251 4340 16
110.9913 3327.9 12
112.9942 3197.8 11
113.0272 2544.3 9
114.0352 2910.5 10
115.0303 9267.5 34
116.0143 4423.8 16
118.0302 4656 17
123.9961 5042.6 18
135.9963 5753.1 21
139.0301 5329.2 19
140.0509 4585.2 17
141.0461 5527.9 20
151.9911 17867.5 66
152.038 2973.9 11
166.03 3657.4 13
168.0457 12501.9 46
169.0408 5521.9 20
174.9956 5783.9 21
175.0067 2652.6 9
183.0025 3313.6 12
183.9732 4020.6 15
189.9943 5543.9 20
191.002 100302.1 375
193.0408 4238.6 15
218.9794 3872.7 14
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