ACCESSION: MSBNK-Eawag-EQ323801
RECORD_TITLE: Ceftazidime; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (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$CHROMATOGRAPHY: RETENTION_TIME 3.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 274.0573
MS$FOCUSED_ION: PRECURSOR_M/Z 547.1064
MS$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$SPLASH: splash10-014j-0115900000-d76de6ad1809c0528b8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 1.67
80.0495 C5H6N+ 1 80.0495 0.43
107.0604 C6H7N2+ 1 107.0604 0.52
109.076 C6H9N2+ 1 109.076 -0.41
112.0215 C5H6NS+ 1 112.0215 -0.59
126.0114 C4H4N3S+ 1 126.012 -4.8
139.0323 C6H7N2S+ 1 139.0324 -1.05
140.0163 C6H6NOS+ 1 140.0165 -1.44
140.0399 C6H8N2S+ 1 140.0403 -3
141.0479 C6H9N2S+ 1 141.0481 -1.32
142.0064 C4H4N3OS+ 1 142.007 -3.94
144.0228 C4H6N3OS+ 1 144.0226 1.12
151.0323 C7H7N2S+ 1 151.0324 -0.96
152.04 C7H8N2S+ 1 152.0403 -1.71
158.0267 C6H8NO2S+ 1 158.027 -2.25
167.0273 C7H7N2OS+ 2 167.0274 -0.6
181.0177 C6H5N4OS+ 2 181.0179 -0.87
182.0255 C6H6N4OS+ 2 182.0257 -0.95
183.0334 C6H7N4OS+ 2 183.0335 -0.86
185.0378 C7H9N2O2S+ 3 185.0379 -0.62
195.0337 C7H7N4OS+ 2 195.0335 0.93
197.0123 C6H5N4O2S+ 2 197.0128 -2.25
199.028 C6H7N4O2S+ 2 199.0284 -1.92
210.0207 C7H6N4O2S+ 3 210.0206 0.3
211.0169 C8H7N2O3S+ 5 211.0172 -1.23
217.0542 C10H9N4S+ 3 217.0542 -0.2
232.0652 C10H10N5S+ 2 232.0651 0.16
233.0491 C10H9N4OS+ 3 233.0492 -0.25
237.0257 C9H9N4S2+ 5 237.0263 -2.38
243.0571 C11H9N5S+ 4 243.0573 -1.02
244.0648 C11H10N5S+ 3 244.0651 -1.4
245.0489 C11H9N4OS+ 4 245.0492 -0.97
249.0263 C10H9N4S2+ 3 249.0263 -0.14
260.0601 C11H10N5OS+ 2 260.0601 0.05
264.0371 C10H10N5S2+ 4 264.0372 -0.51
265.0212 C10H9N4OS2+ 4 265.0212 -0.26
274.0221 C12H6N2O6+ 4 274.022 0.34
276.0373 C11H10N5S2+ 4 276.0372 0.31
277.0212 C10H5N4O6+ 4 277.0204 2.96
283.0495 C10H11N4O4S+ 7 283.0496 -0.26
292.0319 C11H10N5OS2+ 4 292.0321 -0.64
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
59.0492 11352.5 5
80.0495 35923.1 16
107.0604 7508.5 3
109.076 6454.7 2
112.0215 37799.7 17
126.0114 16923.1 7
139.0323 70114.2 31
140.0163 8723.6 3
140.0399 3901.8 1
141.0479 108384.5 49
142.0064 45580.5 20
144.0228 3912.5 1
151.0323 2481.5 1
152.04 3270.7 1
158.0267 2531.9 1
167.0273 264353.9 120
181.0177 9501.4 4
182.0255 24932.9 11
183.0334 2684.3 1
185.0378 7628.1 3
195.0337 2301.3 1
197.0123 12386.9 5
199.028 6985.3 3
210.0207 26265.7 11
211.0169 3448.5 1
217.0542 2651.1 1
232.0652 13250.6 6
233.0491 11423.7 5
237.0257 2361 1
243.0571 3179.2 1
244.0648 13218.8 6
245.0489 8148.9 3
249.0263 83781.1 38
260.0601 3276.8 1
264.0371 21008.5 9
265.0212 13570.2 6
274.0221 2450 1
276.0373 49779 22
277.0212 357232.3 162
283.0495 23875 10
292.0319 34720.7 15
310.0426 167729.3008 76
313.06 205016.0988 93
321.0347 111236.9944 50
368.0847 149120.8359 67
396.0796 1388393.989 631
424.0746 290882.3956 132
440.0694 574940.9081 261
468.0645 2196192.502 999
//
