ACCESSION: MSBNK-Eawag-EQ366357
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3663

CH$NAME: Cefazolin
CH$NAME: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄N₈O₄S₃
CH$EXACT_MASS: 454.03001
CH$SMILES: CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)
CH$LINK: CAS 25953-19-9
CH$LINK: PUBCHEM CID:2618
CH$LINK: INCHIKEY MLYYVTUWGNIJIB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2519

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 321.0411
MS$FOCUSED_ION: PRECURSOR_M/Z 453.0227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$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$SPLASH: splash10-0a4i-9000000000-9ff525d90e0e47a3c59a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.15
  52.0192 C3H2N- 1 52.0193 -0.44
  56.9805 C2HS- 1 56.9804 0.97
  57.9758 CNS- 1 57.9757 1.15
  60.9755 CHOS- 1 60.9754 1.49
  64.0193 C4H2N- 1 64.0193 1.05
  65.0146 C3HN2- 1 65.0145 1.82
  65.9987 C3NO- 1 65.9985 2.62
  67.0304 C3H3N2- 1 67.0302 3.11
  69.0208 CHN4- 1 69.0207 1.89
  70.9837 C2HNS- 1 70.9835 2.56
  81.9759 C3NS- 1 81.9757 2.15
  105.0459 C6H5N2- 1 105.0458 0.75
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0036 410.1 3
  52.0192 314.3 2
  56.9805 1582.2 13
  57.9758 115075.2 999
  60.9755 3047.1 26
  64.0193 460.2 3
  65.0146 1744.4 15
  65.9987 690.4 5
  67.0304 462.4 4
  69.0208 33634.1 291
  70.9837 649.8 5
  81.9759 388.3 3
  105.0459 767.6 6
//