ACCESSION: MSBNK-Eawag-EQ323852
RECORD_TITLE: Ceftazidime; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3238
CH$NAME: Ceftazidime
CH$NAME: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H22N6O7S2
CH$EXACT_MASS: 546.09914
CH$SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N)C[n+]4ccccc4)C([O-])=O
CH$IUPAC: InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1
CH$LINK: CAS
72558-82-8
CH$LINK: KEGG
D07654
CH$LINK: PUBCHEM
CID:5481173
CH$LINK: INCHIKEY
ORFOPKXBNMVMKC-DWVKKRMSSA-N
CH$LINK: CHEMSPIDER
4587145
CH$LINK: COMPTOX
DTXSID5022770
AC$INSTRUMENT: Q Exactive 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$CHROMATOGRAPHY: RETENTION_TIME 3.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.9261
MS$FOCUSED_ION: PRECURSOR_M/Z 545.0919
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$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$SPLASH: splash10-0udi-3900000000-f8108350d09aeabb208f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.37
57.9756 CNS- 1 57.9757 -1.1
65.0145 C3HN2- 1 65.0145 -0.02
67.0302 C3H3N2- 1 67.0302 0.57
81.0094 C3HN2O- 1 81.0094 -0.2
81.9758 C3NS- 1 81.9757 0.69
83.0251 C3H3N2O- 1 83.0251 0.04
83.9913 C3H2NS- 1 83.9913 -0.4
85.0296 C4H5O2- 1 85.0295 1.26
92.0254 C4H2N3- 1 92.0254 -0.01
96.9866 C3HN2S- 1 96.9866 -0.13
98.0073 C4H4NS- 1 98.007 2.72
99.0022 C3H3N2S- 1 99.0022 -0.84
100.0227 C4H6NS- 1 100.0226 0.66
103.04 C4H7O3- 1 103.0401 -0.17
104.0381 C6H4N2- 1 104.038 0.9
105.0458 C6H5N2- 1 105.0458 -0.21
108.0203 C4H2N3O- 1 108.0203 0.14
111.0023 C4H3N2S- 1 111.0022 0.25
117.0459 C7H5N2- 1 117.0458 0.24
120.0201 C5H2N3O- 1 120.0203 -1.88
122.0358 C5H4N3O- 1 122.036 -1.44
122.9896 C4HN3S- 1 122.9897 -0.22
123.9974 C4H2N3S- 1 123.9975 -0.58
124.9814 C4HN2OS- 1 124.9815 -0.94
126.0131 C4H4N3S- 1 126.0131 -0.65
132.0441 C6H4N4- 1 132.0441 -0.64
133.0407 C7H5N2O- 1 133.0407 -0.12
135.0312 C5H3N4O- 2 135.0312 0.04
135.9975 C5H2N3S- 1 135.9975 0.13
138.0007 C4H2N4S- 1 138.0006 1.05
138.0131 C5H4N3S- 1 138.0131 -0.01
138.9971 C5H3N2OS- 1 138.9972 -0.77
142.0081 C4H4N3OS- 1 142.0081 0.03
147.0314 C6H3N4O- 3 147.0312 1.26
151.9923 C5H2N3OS- 1 151.9924 -0.96
163.008 C6H3N4S- 1 163.0084 -2.46
165.0238 C6H5N4S- 1 165.024 -1.52
165.9952 C5H2N4OS- 1 165.9955 -1.75
167.0033 C5H3N4OS- 1 167.0033 -0.21
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
57.0345 13690.7 63
57.9756 39116.6 181
65.0145 4874.4 22
67.0302 641 2
81.0094 5275.4 24
81.9758 994.5 4
83.0251 4312.6 20
83.9913 1173 5
85.0296 728.8 3
92.0254 4946.3 22
96.9866 41941.1 194
98.0073 2090.4 9
99.0022 4379.8 20
100.0227 5504.9 25
103.04 215140.2 999
104.0381 829.4 3
105.0458 1388.1 6
108.0203 13063.9 60
111.0023 1580.9 7
117.0459 5829 27
120.0201 851.7 3
122.0358 1271.8 5
122.9896 4077.8 18
123.9974 64852.5 301
124.9814 5459.4 25
126.0131 3780 17
132.0441 1148.2 5
133.0407 5066.5 23
135.0312 2974.4 13
135.9975 778.4 3
138.0007 3864.1 17
138.0131 3852.4 17
138.9971 1570.2 7
142.0081 1150 5
147.0314 3292.3 15
151.9923 3199.6 14
163.008 1328.6 6
165.0238 1086.4 5
165.9952 772 3
167.0033 1436.9 6
//
