ACCESSION: MSBNK-Eawag-EQ366552
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-0006-2191000000-257b414400aee460dcea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.78
57.9757 CNS- 1 57.9757 0.8
58.9961 C2H3S- 1 58.9961 0.43
59.9914 CH2NS- 1 59.9913 0.94
65.9985 C3NO- 1 65.9985 -0.41
67.0191 C4H3O- 2 67.0189 2.41
70.9836 C2HNS- 1 70.9835 1.15
71.9915 C2H2NS- 1 71.9913 1.76
74.9911 C2H3OS- 1 74.991 1.48
82.0299 C4H4NO- 2 82.0298 1.25
83.0139 C4H3O2- 2 83.0139 1.05
85.0117 C4H5S- 1 85.0117 -0.06
90.035 C6H4N- 1 90.0349 0.64
99.9863 C3H2NOS- 2 99.9863 0.52
107.0251 C5H3N2O- 2 107.0251 0.5
110.991 C5H3OS- 2 110.991 0.19
113.0068 C5H5OS- 2 113.0067 1.07
114.0019 C4H4NOS- 2 114.0019 0.01
123.9863 C5H2NOS- 2 123.9863 0.58
126.0019 C5H4NOS- 2 126.0019 -0.07
150.0117 C8H5ClN- 3 150.0116 0.4
151.0071 C4H7O4S- 3 151.0071 0.64
151.991 C7H3ClNO- 3 151.9909 0.82
153.9967 C6H4NO2S- 2 153.9968 -0.86
156.0128 C3H9ClN2OS- 3 156.013 -1.03
159.9728 C6H4Cl2N- 2 159.9726 1.32
167.9683 C7H3ClNS- 2 167.968 1.36
168.0457 C11H6NO- 3 168.0455 1.44
175.0068 C9H4ClN2- 4 175.0068 -0.57
181.9838 C8H5ClNS- 3 181.9837 0.49
182.0158 C7H6N2O2S- 3 182.0155 1.17
188.9985 C10H4ClNO- 5 188.9987 -0.85
189.0227 C7H9O4S- 4 189.0227 -0.02
190.0067 C10H5ClNO- 5 190.0065 1.13
191.0019 C6H7O5S- 5 191.002 -0.09
193.984 C9H5ClNS- 3 193.9837 1.54
204.9757 C10H4ClNS- 2 204.9758 -0.67
205.9839 C10H5ClNS- 3 205.9837 1.06
206.9793 C9H4ClN2S- 2 206.9789 1.93
211.0342 C12H7N2S- 1 211.0335 3.26
213.0134 C8H8ClN3S- 2 213.0133 0.59
215.0038 C2H13Cl2N2O3S- 3 215.0029 3.94
216.0099 C8H8Cl2N3- 6 216.0101 -0.63
217.0173 C11H6ClN2O- 6 217.0174 -0.43
219.9993 C11H7ClNS- 3 219.9993 -0.14
221.0358 C13H5N2O2- 4 221.0357 0.67
221.9789 C7H8Cl2N2S- 3 221.9791 -0.83
225.0308 C9H8ClN3O2- 3 225.0311 -1.08
225.9834 C10H6Cl2NO- 5 225.9832 1.09
227.0289 C9H10ClN3S- 2 227.0289 -0.02
230.9966 C11H4ClN2O2- 5 230.9967 -0.38
232.0049 C8H8Cl2N3O- 5 232.005 -0.31
232.9709 C11H4ClNOS- 3 232.9708 0.51
233.0126 C11H6ClN2O2- 5 233.0123 1.04
235.0104 C11H8ClN2S- 2 235.0102 0.72
247.9945 C9H10Cl2N2S- 3 247.9947 -0.9
248.9897 C8H9Cl2N3S- 3 248.99 -0.93
254.0161 C10H9ClN3OS- 4 254.016 0.34
255.0236 C10H10ClN3OS- 2 255.0239 -0.86
257.0127 C10H9Cl2N3O- 5 257.0128 -0.49
258.0203 C13H7ClN2O2- 5 258.0202 0.64
263.0053 C12H8ClN2OS- 3 263.0051 0.78
275.9768 C9H8Cl2N3OS- 3 275.9771 -0.8
289.9937 C12H12Cl2O2S- 3 289.9941 -1.08
290.0105 C10H10Cl2N3O3- 4 290.0105 0.07
291.0005 C10H11Cl2N3OS- 4 291.0005 -0.2
326.9771 C13H9Cl2N2O2S- 3 326.9767 1.2
388.0533 C18H15ClN3O3S- 1 388.0528 1.18
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
56.9804 3432.4 1
57.9757 142114.7 71
58.9961 27590 13
59.9914 11399.3 5
65.9985 13635.3 6
67.0191 3874.1 1
70.9836 18954.1 9
71.9915 30566.1 15
74.9911 391157.2 196
82.0299 24448 12
83.0139 487617.9 244
85.0117 4268.5 2
90.035 14686.5 7
99.9863 13437.2 6
107.0251 15753.7 7
110.991 4077.1 2
113.0068 35020.4 17
114.0019 14945.6 7
123.9863 32140.2 16
126.0019 3563.3 1
150.0117 41607.2 20
151.0071 18978.4 9
151.991 12339.8 6
153.9967 3601.8 1
156.0128 59613.6 29
159.9728 107373.4 53
167.9683 14126.7 7
168.0457 27578.2 13
175.0068 7108.8 3
181.9838 6049.1 3
182.0158 103917 52
188.9985 12571 6
189.0227 50626.5 25
190.0067 113592.9 56
191.0019 13792.9 6
193.984 4876.5 2
204.9757 22343.6 11
205.9839 31398.5 15
206.9793 28238.2 14
211.0342 5487.8 2
213.0134 23269.9 11
215.0038 5928.9 2
216.0099 38389.8 19
217.0173 12479.4 6
219.9993 5510.5 2
221.0358 6574.8 3
221.9789 11901.4 5
225.0308 6400.4 3
225.9834 10954.3 5
227.0289 18622.6 9
230.9966 3277.3 1
232.0049 57091.7 28
232.9709 29501.9 14
233.0126 403399.3 202
235.0104 19614.5 9
247.9819 152250.3281 76
247.9945 499231.2 250
248.9897 299581.5 150
254.0161 4738.7 2
255.0236 170273.2 85
257.0127 150946.3 75
258.0203 440771 220
263.0053 140541 70
275.9768 219344.3 109
289.9937 3397.9 1
290.0105 4403.4 2
291.0005 1993394.2 999
326.9771 557479.7 279
388.0533 98089.3 49
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