ACCESSION: MSBNK-Eawag-EQ323856
RECORD_TITLE: Ceftazidime; LC-ESI-QFT; MS2; CE: 90; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.3 min
AC$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$SPLASH: splash10-0a4i-9100000000-9b08b7904165504611b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.02
57.9757 CNS- 1 57.9757 -0.75
65.0145 C3HN2- 1 65.0145 -0.33
65.9985 C3NO- 1 65.9985 -0.41
66.0098 C2N3- 1 66.0098 0.29
67.0302 C3H3N2- 1 67.0302 0.72
70.9835 C2HNS- 1 70.9835 0.3
77.0145 C4HN2- 1 77.0145 -0.28
79.0177 C3HN3- 1 79.0176 0.94
81.9757 C3NS- 1 81.9757 0.32
82.0299 C4H4NO- 1 82.0298 0.64
83.9913 C3H2NS- 1 83.9913 -0.16
90.0097 C4N3- 1 90.0098 -0.67
91.0302 C5H3N2- 1 91.0302 0.31
92.0254 C4H2N3- 1 92.0254 0.21
93.0095 C4HN2O- 1 93.0094 0.26
95.9788 C3N2S- 1 95.9788 0.03
96.9866 C3HN2S- 1 96.9866 -0.23
98.0071 C4H4NS- 1 98.007 0.78
99.0022 C3H3N2S- 1 99.0022 -0.23
100.0226 C4H6NS- 1 100.0226 -0.44
103.0401 C4H7O3- 1 103.0401 -0.07
104.0128 C4N4- 1 104.0128 -0.62
104.0379 C6H4N2- 1 104.038 -0.64
105.0457 C6H5N2- 1 105.0458 -1.35
106.0286 C4H2N4- 1 106.0285 1.47
108.9866 C4HN2S- 1 108.9866 0.25
117.0206 C5HN4- 1 117.0207 -1.02
121.9942 C5H2N2S- 1 121.9944 -2.03
122.9898 C4HN3S- 1 122.9897 0.84
124.9812 C4HN2OS- 1 124.9815 -2.7
136.0272 C6H4N2O2- 2 136.0278 -4.9
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
57.0345 29447.7 494
57.9757 59464.5 999
65.0145 22727.4 381
65.9985 3825.3 64
66.0098 696.9 11
67.0302 3348.2 56
70.9835 2829.4 47
77.0145 1355.1 22
79.0177 1175.2 19
81.9757 15706.3 263
82.0299 1107.2 18
83.9913 4255.9 71
90.0097 5594.4 93
91.0302 1306.9 21
92.0254 8509.6 142
93.0095 2932.7 49
95.9788 4580.3 76
96.9866 8398.4 141
98.0071 5729.1 96
99.0022 785.1 13
100.0226 3248.6 54
103.0401 7079.3 118
104.0128 3088.3 51
104.0379 1116.2 18
105.0457 1171.7 19
106.0286 1096.8 18
108.9866 1116.2 18
117.0206 855 14
121.9942 983.1 16
122.9898 1619.8 27
124.9812 909.7 15
136.0272 759.2 12
//
