ACCESSION: MSBNK-Eawag-EQ366553
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-001i-9480000000-b21e949b787cf5bf549a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9805 C2HS- 1 56.9804 0.97
57.9757 CNS- 1 57.9757 0.63
58.9962 C2H3S- 1 58.9961 1.28
59.9913 CH2NS- 1 59.9913 0.11
65.9986 C3NO- 1 65.9985 1.25
66.9417 ClS- 1 66.9415 3.7
67.0191 C4H3O- 2 67.0189 2.71
67.0511 H7N2O2- 1 67.0513 -2.85
70.9837 C2HNS- 1 70.9835 2.13
71.9915 C2H2NS- 1 71.9913 2.45
72.9993 C2H3NS- 1 72.9992 1.94
74.9911 C2H3OS- 1 74.991 1.74
82.0299 C4H4NO- 2 82.0298 1.13
83.014 C4H3O2- 2 83.0139 1.41
83.9914 C3H2NS- 1 83.9913 0.55
85.0119 C4H5S- 1 85.0117 1.47
90.035 C6H4N- 1 90.0349 0.86
99.9864 C3H2NOS- 2 99.9863 1.82
107.0253 C5H3N2O- 2 107.0251 2.09
110.9911 C5H3OS- 2 110.991 0.64
113.0067 C5H5OS- 2 113.0067 0.54
114.0018 C4H4NOS- 1 114.0019 -0.77
118.0301 C4H7ClN2- 2 118.0303 -1.99
123.9864 C5H2NOS- 2 123.9863 0.82
126.0021 C5H4NOS- 2 126.0019 1.36
139.0096 C6H5NOS- 2 139.0097 -0.67
150.0119 C8H5ClN- 2 150.0116 1.73
151.0071 C4H7O4S- 4 151.0071 0.11
151.991 C7H3ClNO- 3 151.9909 0.76
152.0381 C10H4N2- 2 152.038 0.94
153.9968 C6H4NO2S- 2 153.9968 -0.15
156.0128 C3H9ClN2OS- 3 156.013 -1.03
159.9729 C6H4Cl2N- 2 159.9726 1.51
167.9683 C7H3ClNS- 2 167.968 1.72
168.0456 C11H6NO- 4 168.0455 0.73
181.9837 C8H5ClNS- 3 181.9837 0.05
184.0228 C11H6NS- 1 184.0226 0.9
185.0185 C10H5N2S- 1 185.0179 3.12
189.0227 C7H9O4S- 4 189.0227 -0.02
190.0066 C10H5ClNO- 5 190.0065 0.61
191.002 C6H7O5S- 5 191.002 0.33
193.0408 C12H5N2O- 3 193.0407 0.49
193.9839 C9H5ClNS- 3 193.9837 1.28
197.0358 C11H5N2O2- 3 197.0357 0.91
199.0153 C7H6ClN3O2- 3 199.0154 -0.37
202.007 C8H8Cl2N2- 3 202.007 0.19
203.0019 C7H7O5S- 5 203.002 -0.43
204.9762 C10H4ClNS- 2 204.9758 1.53
205.9839 C10H5ClNS- 3 205.9837 1.16
206.9794 C9H4ClN2S- 2 206.9789 2.51
211.0341 C12H7N2S- 1 211.0335 2.55
212.018 C9H9ClN2S- 2 212.018 -0.21
215.0032 C2H13Cl2N2O3S- 4 215.0029 1.34
215.0141 C15H3O2- 6 215.0139 1.1
216.0101 C8H8Cl2N3- 6 216.0101 0.02
217.0174 C11H6ClN2O- 5 217.0174 0.07
218.9796 C10H4ClN2S- 1 218.9789 3.19
219.9992 C11H7ClNS- 3 219.9993 -0.42
220.9951 C10H6ClN2S- 2 220.9946 2.58
221.9794 C7H8Cl2N2S- 2 221.9791 1.52
225.0309 C9H8ClN3O2- 3 225.0311 -0.5
225.9834 C10H6Cl2NO- 5 225.9832 1.01
232.9714 C8H7Cl2N2S- 3 232.9712 0.44
233.0126 C11H6ClN2O2- 5 233.0123 1.21
235.01 C11H8ClN2S- 2 235.0102 -0.77
240.0003 C9H7ClN3OS- 3 240.0004 -0.35
242.9969 C12H4ClN2O2- 5 242.9967 0.87
247.982 C8H8Cl2N3S- 3 247.9821 -0.8
247.9948 C9H10Cl2N2S- 3 247.9947 0.11
248.9898 C8H9Cl2N3S- 3 248.99 -0.69
254.0163 C10H9ClN3OS- 4 254.016 1.05
255.0238 C10H10ClN3OS- 2 255.0239 -0.11
257.0129 C10H9Cl2N3O- 6 257.0128 0.33
258.0204 C13H7ClN2O2- 5 258.0202 0.88
263.0052 C12H8ClN2OS- 3 263.0051 0.32
271.9901 C9H7ClN3O3S- 4 271.9902 -0.27
289.9939 C12H12Cl2O2S- 3 289.9941 -0.36
290.0105 C10H10Cl2N3O3- 4 290.0105 -0.03
291.0005 C10H11Cl2N3OS- 4 291.0005 -0.09
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
56.9805 5334.7 8
57.9757 111253.9 184
58.9962 29831 49
59.9913 12537.7 20
65.9986 35636.9 59
66.9417 2678 4
67.0191 5451.4 9
67.0511 24263.2 40
70.9837 72784.1 120
71.9915 34541.4 57
72.9993 33890.8 56
74.9911 264081.5 437
82.0299 125579.5 207
83.014 603170.6 999
83.9914 3804.1 6
85.0119 10640.2 17
90.035 10316 17
99.9864 11229.5 18
107.0253 3238.4 5
110.9911 6038.1 10
113.0067 5595.1 9
114.0018 3243.2 5
118.0301 3566 5
123.9864 31904 52
126.0021 3844.3 6
139.0096 5011.3 8
150.0119 16223.3 26
151.0071 19667.1 32
151.991 27550.4 45
152.0381 4300.2 7
153.9968 3275.5 5
156.0128 5666.3 9
159.9729 133916 221
167.9683 5469.3 9
168.0456 47579.2 78
181.9837 4994.4 8
182.0158 61343.11328 101
184.0228 17302.9 28
185.0185 4222.9 6
189.0227 28290.4 46
190.0066 71086.5 117
191.002 96002.2 159
193.0408 12395.4 20
193.9839 2514.6 4
197.0358 3875.4 6
199.0153 3015.4 4
202.007 20631 34
203.0019 5440.4 9
204.9762 18032.4 29
205.9839 14266 23
206.9794 4987.9 8
211.0341 3998.7 6
212.018 71841.9 118
215.0032 19349.5 32
215.0141 3898.6 6
216.0101 43971.6 72
217.0174 6379.6 10
218.9796 11112.5 18
219.9992 4559.4 7
220.9951 5847.7 9
221.9794 2553.6 4
225.0309 4847.1 8
225.9834 28411.2 47
232.9714 36294.3 60
233.0126 338218.9 560
235.01 18062.9 29
240.0003 16796.1 27
242.9969 17432 28
247.982 43273.3 71
247.9948 35988.2 59
248.9898 98868.3 163
254.0163 5414.8 8
255.0238 25281.8 41
257.0129 41665.2 69
258.0204 181091.5 299
263.0052 20779.7 34
271.9901 22430.9 37
289.9939 3344.8 5
290.0105 11145.6 18
291.0005 57993.5 96
//
