ACCESSION: MSBNK-Eawag-EQ366555
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0089-9200000000-4e8890a7c0f82512b523
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
56.9804 C2HS- 1 56.9804 -0.78
57.9757 CNS- 1 57.9757 0.8
58.9962 C2H3S- 1 58.9961 0.94
59.9914 CH2NS- 1 59.9913 1.11
64.0193 C4H2N- 1 64.0193 0.74
65.9986 C3NO- 1 65.9985 1.25
66.9415 ClS- 1 66.9415 0.86
67.019 C4H3O- 1 67.0189 0.77
70.9837 C2HNS- 1 70.9835 1.99
71.9914 C2H2NS- 1 71.9913 1.34
72.9993 C2H3NS- 1 72.9992 2.35
74.0071 C2H4NS- 1 74.007 0.9
74.9911 C2H3OS- 1 74.991 1.48
81.9758 C3NS- 1 81.9757 0.81
82.0299 C4H4NO- 1 82.0298 0.76
83.0139 C4H3O2- 2 83.0139 1.05
83.9911 C3H2NS- 1 83.9913 -2.78
90.0351 C6H4N- 1 90.0349 1.86
99.9862 C3H2NOS- 2 99.9863 -0.08
110.9915 C2H6ClNS- 2 110.9915 -0.15
112.9941 C4H3NOS- 2 112.9941 0.32
113.027 C8H3N- 2 113.0271 -0.78
115.0302 C7H3N2- 1 115.0302 0.59
116.0144 C7H2NO- 3 116.0142 1.66
123.9959 C6H3ClN- 2 123.996 -0.73
139.0302 C9H3N2- 2 139.0302 0.49
140.0507 C10H6N- 2 140.0506 0.91
141.0457 C9H5N2- 1 141.0458 -1.15
151.9912 C4H6Cl2N2- 2 151.9914 -1.07
158.0069 C9H4NS- 1 158.007 -0.78
159.9728 C6H4Cl2N- 2 159.9726 0.95
165.046 C11H5N2- 2 165.0458 1.32
166.0298 C11H4NO- 4 166.0298 -0.1
168.0456 C11H6NO- 4 168.0455 0.55
169.0407 C10H5N2O- 3 169.0407 -0.27
174.9958 C10H4ClO- 2 174.9956 1.28
175.0069 C9H4ClN2- 4 175.0068 0.29
179.0375 C12H5NO- 4 179.0377 -0.96
183.9725 C8H4Cl2N- 3 183.9726 -0.53
184.0229 C11H6NS- 1 184.0226 1.18
189.9941 C6H6O5S- 5 189.9941 -0.44
190.0066 C10H5ClNO- 5 190.0065 0.39
191.0019 C6H7O5S- 5 191.002 -0.09
193.0402 C12H5N2O- 1 193.0407 -2.57
193.9837 C9H5ClNS- 3 193.9837 0.04
203.0019 C7H7O5S- 5 203.002 -0.29
216.0099 C8H8O5S- 6 216.0098 0.45
218.9792 C10H4ClN2S- 2 218.9789 1.37
225.9835 C10H6Cl2NO- 5 225.9832 1.4
232.9706 C11H4ClNOS- 3 232.9708 -0.86
233.013 C11H6ClN2O2- 5 233.0123 3.05
240.0011 C9H7ClN3OS- 3 240.0004 3.15
242.9966 C12H4ClN2O2- 5 242.9967 -0.2
271.9905 C9H7ClN3O3S- 5 271.9902 0.87
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
50.0036 5386.3 14
56.9804 13813.7 36
57.9757 83300.1 219
58.9962 19486.1 51
59.9914 4192.7 11
64.0193 3839.7 10
65.9986 178946.5 471
66.9415 2789.8 7
67.019 5923.5 15
70.9837 85249.5 224
71.9914 15191.7 40
72.9993 172280.7 453
74.0071 3279.1 8
74.9911 175222.9 461
81.9758 11184 29
82.0299 90589.8 238
83.0139 379115.9 999
83.9911 2911.9 7
90.0351 3239 8
99.9862 13289.8 35
110.9915 2611.4 6
112.9941 4307 11
113.027 2946.2 7
115.0302 11153.1 29
116.0144 3317.3 8
123.9959 13795 36
139.0302 3666.1 9
140.0507 6083.5 16
141.0457 4610.7 12
151.9912 27116.3 71
158.0069 5967.3 15
159.9728 21419.4 56
165.046 21640.6 57
166.0298 3773.9 9
168.0456 18699.4 49
169.0407 13965.9 36
174.9958 10717 28
175.0069 9955.4 26
179.0375 4858.9 12
183.9725 10764.1 28
184.0229 4315 11
189.9941 4532.5 11
190.0066 3821.1 10
191.0019 196689.5 518
193.0402 4965.8 13
193.9837 2708.5 7
203.0019 2580.7 6
216.0099 5110.1 13
218.9792 6243.8 16
225.9835 11172.5 29
232.9706 5072.3 13
233.013 24418.9 64
240.0011 3424.6 9
242.9966 5262.1 13
271.9905 5172.7 13
//
