ACCESSION: MSBNK-Athens_Univ-AU104501
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1045

CH$NAME: Cefazolin
CH$NAME: cefazolin
CH$NAME: (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄N₈O₄S₃
CH$EXACT_MASS: 454.0300139
CH$SMILES: Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O
CH$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)/t9-,12-/m1/s1
CH$LINK: CAS 25953-19-9
CH$LINK: CHEBI 474053
CH$LINK: KEGG C06880
CH$LINK: PUBCHEM CID:33255
CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N
CH$LINK: CHEMSPIDER 30723
CH$LINK: COMPTOX DTXSID2022753

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.046 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 344.2315
MS$FOCUSED_ION: PRECURSOR_M/Z 455.0373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-05fr-0109500000-d35195620e6ac4356773
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.9887 C3H5N2S2+ 3 132.9889 -1.42
  156.0125 CH8N4OS2+ 8 156.0134 -6.02
  157.0179 C4H5N4OS+ 10 157.0179 0.22
  158.0077 C3H2N4O4+ 10 158.0071 4.05
  178.0453 C10H10OS+ 10 178.0447 3.29
  295.0627 C12H13N3O4S+ 12 295.0621 1.87
  323.0587 C14H9N7OS+ 9 323.0584 0.89
  324.0605 C13[13]CH9N7OS+ 1 324.0623 -5.4
  455.041 C14H15N8O4S3+ 1 455.0373 8.14
  456.0445 C13[13]CH15N8O4S3+ 1 456.0412 7.35
  457.0369 C14H15N8O4S2[34]S+ 1 457.0336 7.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  132.9887 820 34
  156.0125 2700 115
  157.0179 308 13
  158.0077 312 13
  178.0453 336 14
  295.0627 1744 74
  323.0587 23452 999
  324.0605 3888 165
  455.041 11876 505
  456.0445 2552 108
  457.0369 1872 79
//