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MassBank Record: EQ323855

Ceftazidime; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ323855
RECORD_TITLE: Ceftazidime; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-0a4i-9200000000-42d1f87964b083915995
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -0.61
  57.0345 C3H5O- 1 57.0346 -1.2
  57.9756 CNS- 1 57.9757 -1.1
  65.0145 C3HN2- 1 65.0145 -0.64
  65.9985 C3NO- 1 65.9985 -0.56
  66.0098 C2N3- 1 66.0098 -0.16
  67.0302 C3H3N2- 1 67.0302 0.72
  70.9835 C2HNS- 1 70.9835 0.16
  70.9962 C3H3S- 1 70.9961 0.78
  71.9914 C2H2NS- 1 71.9913 0.51
  79.0177 C3HN3- 1 79.0176 0.94
  81.0096 C3HN2O- 1 81.0094 1.4
  81.9757 C3NS- 1 81.9757 -0.29
  83.025 C3H3N2O- 1 83.0251 -1.04
  83.9914 C3H2NS- 1 83.9913 0.67
  90.0097 C4N3- 1 90.0098 -0.56
  90.0351 C6H4N- 1 90.0349 2.19
  91.0301 C5H3N2- 1 91.0302 -0.57
  92.0254 C4H2N3- 1 92.0254 0.21
  93.0096 C4HN2O- 1 93.0094 1.33
  95.0251 C4H3N2O- 1 95.0251 -0.17
  95.9788 C3N2S- 1 95.9788 0.55
  96.0203 C3H2N3O- 1 96.0203 -0.47
  96.9866 C3HN2S- 1 96.9866 -0.23
  98.007 C4H4NS- 1 98.007 -0.14
  99.0022 C3H3N2S- 1 99.0022 -0.43
  100.0226 C4H6NS- 1 100.0226 -0.44
  103.0401 C4H7O3- 1 103.0401 0.12
  104.0129 C4N4- 1 104.0128 0.15
  104.0379 C6H4N2- 1 104.038 -1.41
  105.0331 C5H3N3- 1 105.0332 -1.29
  105.0457 C6H5N2- 1 105.0458 -1.16
  108.0204 C4H2N3O- 1 108.0203 0.69
  108.9864 C4HN2S- 1 108.9866 -1.68
  120.0203 C5H2N3O- 1 120.0203 -0.54
  122.0362 C5H4N3O- 1 122.036 1.51
  122.9895 C4HN3S- 1 122.9897 -1.19
  123.9974 C4H2N3S- 1 123.9975 -0.58
  124.9813 C4HN2OS- 1 124.9815 -1.42
  132.044 C6H4N4- 1 132.0441 -1.4
  133.0409 C7H5N2O- 2 133.0407 1.31
  135.997 C5H2N3S- 1 135.9975 -3.69
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  56.9804 2963.7 54
  57.0345 34373.5 628
  57.9756 54605.3 999
  65.0145 19012 347
  65.9985 5149.8 94
  66.0098 1463.3 26
  67.0302 3991.4 73
  70.9835 4888.8 89
  70.9962 1201.9 21
  71.9914 1117.9 20
  79.0177 2833.4 51
  81.0096 833.9 15
  81.9757 14323.5 262
  83.025 781.9 14
  83.9914 5270.6 96
  90.0097 1488.8 27
  90.0351 1366.9 25
  91.0301 790.3 14
  92.0254 7015 128
  93.0096 2993.5 54
  95.0251 1535.2 28
  95.9788 4673 85
  96.0203 726.8 13
  96.9866 18782.1 343
  98.007 6147.7 112
  99.0022 1027.1 18
  100.0226 6333.2 115
  103.0401 27348.8 500
  104.0129 4902.8 89
  104.0379 1237.4 22
  105.0331 816.6 14
  105.0457 847.5 15
  108.0204 1020.9 18
  108.9864 3020.2 55
  120.0203 2813.7 51
  122.0362 880.7 16
  122.9895 4185 76
  123.9974 4541.9 83
  124.9813 1623.5 29
  132.044 1106.7 20
  133.0409 897 16
  135.997 738.5 13
//

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