ACCESSION: MSBNK-Athens_Univ-AU104503
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.041 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$FOCUSED_ION: BASE_PEAK 344.2316
MS$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$SPLASH: splash10-0zfr-0910000000-f074c2d1d56b5f3da552
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0614 CH13NO3S+ 3 119.0611 3.08
  120.0692 CH14NO3S+ 3 120.0689 2.22
  124.0229 H4N4O4+ 6 124.0227 1.7
  124.051 C5H6N3O+ 5 124.0505 3.69
  125.0267 C3H9O3S+ 4 125.0267 -0.29
  126.0015 C5H4NOS+ 5 126.0008 5.71
  126.0382 H6N4O4+ 6 126.0384 -1.13
  128.0284 C4H6N3S+ 5 128.0277 5.19
  132.0566 CH12N2O3S+ 4 132.0563 2.42
  132.9899 C3H5N2S2+ 4 132.9889 8.02
  136.0221 CH12O3S2+ 7 136.0222 -0.67
  139.0342 H5N5O4+ 6 139.0336 4.03
  140.0171 H12O4S2+ 8 140.0172 -0.69
  141.0497 H7N5O4+ 5 141.0493 3.4
  144.011 C5H6NO2S+ 8 144.0114 -2.94
  147.0795 C2H15N2O3S+ 6 147.0798 -2.11
  151.0335 CH5N5O4+ 6 151.0336 -0.8
  152.0187 C2H8N4S2+ 8 152.0185 1.26
  153.0492 CH7N5O4+ 5 153.0493 -0.08
  154.0519 C2H10N4O2S+ 6 154.0519 0.09
  155.0457 C6H7N2O3+ 9 155.0451 3.66
  156.0127 CH8N4OS2+ 8 156.0134 -4.55
  157.0191 C6H7NO2S+ 9 157.0192 -0.49
  157.0304 C5H7N3OS+ 9 157.0304 -0.17
  158.0292 CH10N4OS2+ 7 158.0291 0.71
  161.084 C10H11NO+ 7 161.0835 2.77
  162.0679 C3H10N6S+ 9 162.0682 -2.09
  162.0905 C8H10N4+ 6 162.09 2.98
  163.0336 C2H5N5O4+ 9 163.0336 -0.28
  166.0447 C9H10OS+ 10 166.0447 -0.08
  167.0298 C2H9N5S2+ 8 167.0294 2.3
  167.0448 C7H7N2O3+ 10 167.0451 -1.63
  168.0124 H6N7S2+ 10 168.0121 2.31
  168.0387 C4H12N2OS2+ 8 168.0386 0.64
  178.045 C10H10OS+ 11 178.0447 1.57
  179.0282 C2H13NO4S2+ 11 179.0281 1.1
  179.0461 CH7N8OS+ 12 179.0458 1.82
  180.06 C2H8N6O4+ 10 180.0602 -1.03
  181.0459 C5H13N2OS2+ 12 181.0464 -2.68
  189.0803 C6H13N4OS+ 10 189.0805 -1.02
  190.086 C11H12NO2+ 7 190.0863 -1.26
  192.0251 C3H8N6S2+ 15 192.0246 2.44
  193.0553 C2H7N7O4+ 13 193.0554 -0.72
  194.0407 C3H10N6S2+ 14 194.0403 2.1
  195.0243 C3H9N5OS2+ 14 195.0243 0.01
  195.0724 C5H15N4S2+ 11 195.0733 -4.22
  196.0561 C3H12N6S2+ 11 196.0559 0.73
  197.0387 CH9N8S2+ 14 197.0386 0.27
  206.0389 C3H14N2O4S2+ 15 206.039 -0.23
  207.0249 C4H9N5OS2+ 15 207.0243 3.07
  208.0545 C9H10N3OS+ 12 208.0539 2.98
  210.0344 C10H10O3S+ 15 210.0345 -0.62
  221.0513 C4H11N7S2+ 15 221.0512 0.61
  223.0682 C6H15N4OS2+ 13 223.0682 0.09
  225.0402 C11H13OS2+ 17 225.0402 -0.18
  252.0452 C12H12O4S+ 15 252.0451 0.39
  253.0458 C3H9N8O4S+ 17 253.0462 -1.74
  267.0564 C5H13N7O2S2+ 15 267.0567 -0.82
  295.0616 C12H13N3O4S+ 12 295.0621 -1.75
  296.0697 C12H14N3O4S+ 7 296.07 -0.77
  323.0592 C8H15N6O4S2+ 10 323.0591 0.39
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  119.0614 764 89
  120.0692 608 70
  124.0229 1892 220
  124.051 856 99
  125.0267 340 39
  126.0015 608 70
  126.0382 408 47
  128.0284 692 80
  132.0566 340 39
  132.9899 2368 276
  136.0221 316 36
  139.0342 2224 259
  140.0171 508 59
  141.0497 1240 144
  144.011 356 41
  147.0795 300 34
  151.0335 1572 183
  152.0187 764 89
  153.0492 5388 628
  154.0519 580 67
  155.0457 336 39
  156.0127 8564 999
  157.0191 1068 124
  157.0304 916 106
  158.0292 428 49
  161.084 660 76
  162.0679 888 103
  162.0905 368 42
  163.0336 432 50
  166.0447 4216 491
  167.0298 868 101
  167.0448 452 52
  168.0124 548 63
  168.0387 304 35
  178.045 2164 252
  179.0282 1088 126
  179.0461 328 38
  180.06 956 111
  181.0459 388 45
  189.0803 616 71
  190.086 448 52
  192.0251 344 40
  193.0553 488 56
  194.0407 396 46
  195.0243 744 86
  195.0724 668 77
  196.0561 320 37
  197.0387 448 52
  206.0389 968 112
  207.0249 484 56
  208.0545 572 66
  210.0344 780 90
  221.0513 576 67
  223.0682 868 101
  225.0402 312 36
  252.0452 2640 307
  253.0458 336 39
  267.0564 492 57
  295.0616 1880 219
  296.0697 372 43
  323.0592 492 57
//