ACCESSION: MSBNK-Athens_Univ-AU104502
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.066 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$FOCUSED_ION: BASE_PEAK 344.2313
MS$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$SPLASH: splash10-0aba-0943000000-da64d40a841f7fe440fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0223 H12O3S2+ 6 124.0222 0.83
  124.0514 C7H8O2+ 5 124.0519 -3.79
  126.0391 CH2N8+ 6 126.0397 -4.82
  128.0296 C6H8OS+ 5 128.029 4.39
  132.9892 C3H5N2S2+ 4 132.9889 2.8
  139.033 H13NO3S2+ 6 139.0331 -0.92
  140.0452 C5H6N3O2+ 5 140.0455 -1.51
  141.0489 H15NO3S2+ 6 141.0488 0.78
  151.0336 CH5N5O4+ 5 151.0336 -0.12
  152.017 CH12O4S2+ 8 152.0172 -0.95
  153.0501 CH7N5O4+ 6 153.0493 5.41
  154.052 C2H10N4O2S+ 6 154.0519 0.64
  156.0124 C6H6NO2S+ 8 156.0114 6.27
  157.0179 C5[13]CH6NO2S+ 1 157.0153 16.42
  162.0692 C5H12N3OS+ 8 162.0696 -2.37
  162.0892 H14N6O2S+ 6 162.0893 -1.14
  163.0332 C2H13NO3S2+ 8 163.0331 0.33
  166.0447 C9H10OS+ 10 166.0447 -0.09
  167.0297 C2H9N5S2+ 8 167.0294 1.93
  168.0128 C2H8N4OS2+ 10 168.0134 -3.61
  168.0537 H8N8OS+ 10 168.0536 0.28
  178.0447 C10H10OS+ 11 178.0447 0.25
  179.0268 H11N4O3S2+ 13 179.0267 0.23
  180.0595 C8H10N3S+ 10 180.059 2.63
  184.0183 C14H2N+ 13 184.0182 0.65
  190.0871 C4H12N7S+ 6 190.0869 0.61
  195.0242 C3H9N5OS2+ 14 195.0243 -0.58
  195.0715 C10H13NOS+ 10 195.0712 1.48
  206.0399 C11H10O2S+ 15 206.0396 1.58
  208.0573 C6H14N3OS2+ 12 208.0573 0.11
  221.0467 C6H11N3O4S+ 17 221.0465 1.1
  223.0667 C4H13N7S2+ 13 223.0668 -0.63
  239.0601 C9H11N4O2S+ 15 239.0597 1.48
  252.0467 C13H8N4S+ 15 252.0464 1.1
  295.0632 C13H9N7S+ 11 295.0635 -1
  296.0654 C12[13]CH9N7S+ 1 296.0674 -6.67
  323.0588 C8H15N6O4S2+ 9 323.0591 -0.88
  325.0567 C8H15N6O4S[34]S+ 1 325.0554 4.02
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  124.0223 460 46
  124.0514 332 33
  126.0391 308 31
  128.0296 456 46
  132.9892 1812 184
  139.033 592 60
  140.0452 348 35
  141.0489 340 34
  151.0336 456 46
  152.017 948 96
  153.0501 3028 308
  154.052 320 32
  156.0124 9792 999
  157.0179 780 79
  162.0692 416 42
  162.0892 408 41
  163.0332 384 39
  166.0447 1700 173
  167.0297 320 32
  168.0128 448 45
  168.0537 328 33
  178.0447 1480 150
  179.0268 420 42
  180.0595 516 52
  184.0183 344 35
  190.0871 344 35
  195.0242 424 43
  195.0715 448 45
  206.0399 1340 136
  208.0573 328 33
  221.0467 304 31
  223.0667 1056 107
  239.0601 336 34
  252.0467 2220 226
  295.0632 8132 829
  296.0654 1072 109
  323.0588 8784 896
  325.0567 536 54
//