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MassBank Record: EQ323851

Ceftazidime; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-

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

ACCESSION: EQ323851
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 NEGATIVE
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 3.3 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$SPLASH: splash10-0udi-1900000000-35c537be0b49e8347500
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.15
  57.9756 CNS- 1 57.9757 -1.27
  65.0145 C3HN2- 1 65.0145 -0.64
  81.0094 C3HN2O- 1 81.0094 0.05
  83.0251 C3H3N2O- 1 83.0251 0.29
  96.9866 C3HN2S- 1 96.9866 -0.03
  99.002 C3H3N2S- 1 99.0022 -2.05
  100.0227 C4H6NS- 1 100.0226 0.56
  103.04 C4H7O3- 1 103.0401 -0.27
  108.0203 C4H2N3O- 1 108.0203 -0.33
  117.0458 C7H5N2- 1 117.0458 0.16
  123.9974 C4H2N3S- 1 123.9975 -0.58
  135.0312 C5H3N4O- 2 135.0312 -0.55
  151.0334 C7H7N2S- 1 151.0335 -0.95
  151.9922 C5H2N3OS- 1 151.9924 -1.23
  163.0082 C6H3N4S- 1 163.0084 -1.23
  165.0238 C6H5N4S- 1 165.024 -1.22
  165.9955 C5H2N4OS- 1 165.9955 -0.18
  167.0033 C5H3N4OS- 1 167.0033 -0.33
  209.0138 C7H5N4O2S- 3 209.0139 -0.38
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0346 3990.7 14
  57.9756 28900.5 107
  65.0145 727.9 2
  81.0094 4530.7 16
  83.0251 877.9 3
  96.9866 14643 54
  99.002 810.9 3
  100.0227 966.9 3
  103.04 269645.9 999
  108.0203 21521.5 79
  117.0458 2699.5 10
  123.9974 82158.2 304
  135.0312 3701.1 13
  151.0334 3049.6 11
  151.9922 1635.7 6
  163.0082 1488.6 5
  165.0238 1581.5 5
  165.9955 2935 10
  167.0033 907.5 3
  209.0138 3742 13
//

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