ACCESSION: MSBNK-Athens_Univ-AU104508
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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: (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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.629 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 455.0369
MS$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$SPLASH: splash10-05fs-0943000000-87d1ab6d68603e630f74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0692 CH14NO3S+ 3 120.0689 2.34
  124.0216 C6H6NS+ 5 124.0215 0.17
  124.0488 C3H4N6+ 6 124.0492 -2.88
  126.0041 C2H8NOS2+ 4 126.0042 -0.77
  126.0373 C6H8NS+ 5 126.0372 0.79
  128.0264 C9H4O+ 5 128.0257 5.68
  132.9881 C3H5N2S2+ 3 132.9889 -5.9
  139.0332 H13NO3S2+ 6 139.0331 0.46
  140.045 C5H6N3O2+ 5 140.0455 -2.92
  141.047 C6H9N2S+ 6 141.0481 -7.58
  144.0092 C3H12S3+ 8 144.0096 -2.87
  151.0323 C7H7N2S+ 6 151.0324 -1.17
  152.0165 C7H6NOS+ 9 152.0165 0.53
  153.0179 C7H5O4+ 10 153.0182 -1.89
  153.0476 C7H9N2S+ 6 153.0481 -3.52
  154.0072 C5H4N3OS+ 9 154.007 1.83
  156.0107 C6H6NO2S+ 8 156.0114 -4.3
  157.0147 C5[13]CH6NO2S+ 1 157.0153 -3.96
  157.0277 C2H9N2O4S+ 9 157.0278 -0.15
  158.0248 C4H14S3+ 9 158.0252 -2.38
  161.0794 C5H11N3O3+ 7 161.0795 -0.67
  162.0658 H12N5O3S+ 9 162.0655 1.91
  162.0869 C5H12N3O3+ 5 162.0873 -2.69
  163.0321 H3N8O3+ 9 163.0323 -1.21
  166.0421 C12H6O+ 8 166.0413 4.93
  167.0465 C2H9N5O2S+ 10 167.0471 -3.72
  168.011 C7H6NO2S+ 10 168.0114 -2.32
  168.0529 C7H8N2O3+ 10 168.0529 -0.07
  177.1111 C6H15N3O3+ 4 177.1108 1.97
  178.042 C13H6O+ 11 178.0413 3.58
  179.0275 C8H7N2OS+ 11 179.0274 0.99
  180.0577 H14N5O2S2+ 9 180.0583 -3.35
  181.0436 C2H15NO4S2+ 10 181.0437 -0.8
  190.0847 C9H10N4O+ 9 190.0849 -0.87
  193.0544 C8H9N4S+ 13 193.0542 0.83
  194.041 C5H12N3OS2+ 14 194.0416 -3.43
  195.0242 C3H9N5OS2+ 14 195.0243 -0.57
  195.0691 H15N6O2S2+ 12 195.0692 -0.75
  196.0499 C3H10N5O3S+ 13 196.0499 0.16
  197.0369 C6H7N5OS+ 15 197.0366 1.59
  206.0371 C7H6N6S+ 16 206.0369 0.96
  207.0224 C9H7N2O2S+ 15 207.0223 0.38
  210.0339 C10H10O3S+ 15 210.0345 -3.09
  221.0468 C6H11N3O4S+ 17 221.0465 1.35
  223.0646 C9H11N4OS+ 14 223.0648 -0.94
  224.0681 C10H6N7+ 10 224.0679 0.78
  239.0592 CH15N6O4S2+ 15 239.0591 0.63
  249.0454 C12H11NO3S+ 17 249.0454 0.05
  251.0711 C9H11N6OS+ 12 251.071 0.57
  252.0432 C10H10N3O3S+ 14 252.0437 -2.04
  253.0291 C11H5N6S+ 20 253.0291 0.01
  253.0443 CH15N7O2S3+ 17 253.0444 -0.15
  267.0545 C10H11N4O3S+ 14 267.0546 -0.62
  295.0603 C10H11N6O3S+ 10 295.0608 -1.6
  296.062 C9[13]CH11N6O3S+ 1 296.0647 -9.21
  323.0556 C11H11N6O4S+ 11 323.0557 -0.39
  324.0581 C10[13]CH11N6O4S+ 1 324.0596 -4.76
  325.0522 C11H11N6O4[34]S+ 1 325.052 0.63
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  120.0692 308 14
  124.0216 1488 70
  124.0488 840 39
  126.0041 304 14
  126.0373 576 27
  128.0264 624 29
  132.9881 3576 169
  139.0332 728 34
  140.045 576 27
  141.047 824 39
  144.0092 356 16
  151.0323 840 39
  152.0165 1712 81
  153.0179 352 16
  153.0476 5132 243
  154.0072 312 14
  156.0107 21036 999
  157.0147 1868 88
  157.0277 632 30
  158.0248 628 29
  161.0794 860 40
  162.0658 736 34
  162.0869 344 16
  163.0321 544 25
  166.0421 3064 145
  167.0465 528 25
  168.011 476 22
  168.0529 712 33
  177.1111 468 22
  178.042 2700 128
  179.0275 680 32
  180.0577 1020 48
  181.0436 416 19
  190.0847 440 20
  193.0544 312 14
  194.041 328 15
  195.0242 636 30
  195.0691 1096 52
  196.0499 428 20
  197.0369 444 21
  206.0371 1532 72
  207.0224 428 20
  210.0339 620 29
  221.0468 584 27
  223.0646 2136 101
  224.0681 308 14
  239.0592 428 20
  249.0454 524 24
  251.0711 356 16
  252.0432 3104 147
  253.0291 316 15
  253.0443 440 20
  267.0545 1204 57
  295.0603 16864 800
  296.062 2016 95
  323.0556 18896 897
  324.0581 2464 117
  325.0522 988 46
//