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MassBank Record: EQ323854

Ceftazidime; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-

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

ACCESSION: EQ323854
RECORD_TITLE: Ceftazidime; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0pb9-9600000000-3a117de626550cd6bd1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -1.02
  57.9756 CNS- 1 57.9757 -1.1
  65.0145 C3HN2- 1 65.0145 -0.64
  65.9986 C3NO- 1 65.9985 0.8
  66.0098 C2N3- 1 66.0098 0.75
  67.0302 C3H3N2- 1 67.0302 0.57
  70.9835 C2HNS- 1 70.9835 -0.54
  71.9913 C2H2NS- 1 71.9913 -0.05
  77.0145 C4HN2- 1 77.0145 -0.67
  79.0176 C3HN3- 1 79.0176 0.18
  81.0095 C3HN2O- 1 81.0094 0.91
  81.9757 C3NS- 1 81.9757 0.08
  82.0299 C4H4NO- 1 82.0298 1.01
  83.0251 C3H3N2O- 1 83.0251 0.29
  83.9913 C3H2NS- 1 83.9913 -0.16
  89.0147 C5HN2- 1 89.0145 1.55
  90.0098 C4N3- 1 90.0098 0.33
  90.0349 C6H4N- 1 90.0349 -0.36
  91.0303 C5H3N2- 1 91.0302 0.97
  92.0254 C4H2N3- 1 92.0254 -0.12
  93.0094 C4HN2O- 1 93.0094 -0.82
  95.0253 C4H3N2O- 1 95.0251 2.35
  95.9788 C3N2S- 1 95.9788 0.34
  96.0203 C3H2N3O- 1 96.0203 -0.05
  96.9866 C3HN2S- 1 96.9866 0.08
  98.007 C4H4NS- 1 98.007 0.37
  99.0022 C3H3N2S- 1 99.0022 -0.13
  99.9862 C3H2NOS- 1 99.9863 -0.38
  100.0227 C4H6NS- 1 100.0226 0.36
  103.0401 C4H7O3- 1 103.0401 0.12
  104.0128 C4N4- 1 104.0128 -0.81
  104.0379 C6H4N2- 1 104.038 -1.22
  105.0458 C6H5N2- 1 105.0458 0.08
  108.0203 C4H2N3O- 1 108.0203 -0.14
  108.9866 C4HN2S- 1 108.9866 -0.12
  111.0021 C4H3N2S- 1 111.0022 -1.29
  117.0205 C5HN4- 1 117.0207 -1.19
  117.0458 C7H5N2- 1 117.0458 0.16
  120.02 C5H2N3O- 1 120.0203 -2.71
  121.9944 C5H2N2S- 1 121.9944 0.1
  122.0359 C5H4N3O- 1 122.036 -0.7
  122.9897 C4HN3S- 1 122.9897 0.19
  123.9974 C4H2N3S- 1 123.9975 -0.74
  124.9815 C4HN2OS- 1 124.9815 -0.38
  126.0131 C4H4N3S- 1 126.0131 -0.73
  132.044 C6H4N4- 1 132.0441 -1.4
  134.0233 C5H2N4O- 2 134.0234 -1.04
  135.0311 C5H3N4O- 2 135.0312 -0.92
  135.9972 C5H2N3S- 1 135.9975 -2.14
  136.0278 C6H4N2O2- 1 136.0278 -0.48
  138.0007 C4H2N4S- 1 138.0006 1.12
  138.0128 C5H4N3S- 1 138.0131 -2.62
  138.9975 C5H3N2OS- 1 138.9972 2.32
  151.992 C5H2N3OS- 1 151.9924 -2.48
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  57.0345 37813.9 479
  57.9756 63545.1 804
  65.0145 19283.3 244
  65.9986 2928.2 37
  66.0098 1383.7 17
  67.0302 4111.9 52
  70.9835 2691.7 34
  71.9913 1310.6 16
  77.0145 958 12
  79.0176 3342.6 42
  81.0095 774.5 9
  81.9757 9275.5 117
  82.0299 928.2 11
  83.0251 883.3 11
  83.9913 4853.9 61
  89.0147 808 10
  90.0098 5607.6 71
  90.0349 991.6 12
  91.0303 912.6 11
  92.0254 11419.5 144
  93.0094 3095.7 39
  95.0253 856.8 10
  95.9788 1673.6 21
  96.0203 1184.5 15
  96.9866 38864.7 492
  98.007 6471.3 81
  99.0022 1223.5 15
  99.9862 925.7 11
  100.0227 9190 116
  103.0401 78863 999
  104.0128 4042 51
  104.0379 3042.9 38
  105.0458 1448.7 18
  108.0203 3978.5 50
  108.9866 2654.5 33
  111.0021 2946.5 37
  117.0205 1180.6 14
  117.0458 1308.6 16
  120.02 2913.5 36
  121.9944 1041.7 13
  122.0359 1558.4 19
  122.9897 5908.7 74
  123.9974 13639.7 172
  124.9815 3826.6 48
  126.0131 2693.9 34
  132.044 1252.7 15
  134.0233 1160.2 14
  135.0311 1999.6 25
  135.9972 2815.1 35
  136.0278 1738.3 22
  138.0007 955.3 12
  138.0128 836 10
  138.9975 1091.6 13
  151.992 1084.2 13
//

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