ACCESSION: MSBNK-Athens_Univ-AU104504
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 455.0419
MS$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$SPLASH: splash10-0q2i-0900000000-bbd7d226d641cfe51521
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0619 CH13NO3S+ 3 119.0611 7.08
  120.0697 CH14NO3S+ 3 120.0689 7.11
  124.0223 H12O3S2+ 6 124.0222 0.5
  127.0224 CH9N3S2+ 6 127.0232 -6.65
  128.0289 C6H8OS+ 4 128.029 -1.27
  132.9897 C3H5N2S2+ 4 132.9889 5.92
  134.0731 C9H10O+ 5 134.0726 3.78
  139.0337 H5N5O4+ 5 139.0336 0.37
  140.0385 C3H10NO3S+ 6 140.0376 6.74
  141.0491 H7N5O4+ 5 141.0493 -1.19
  151.0335 CH5N5O4+ 6 151.0336 -0.45
  152.0187 C2N8O+ 8 152.019 -1.54
  152.0338 C7H6NO3+ 10 152.0342 -2.64
  153.0495 CH7N5O4+ 6 153.0493 1.3
  154.0539 C4H12NO3S+ 6 154.0532 4.32
  156.0125 CH8N4OS2+ 8 156.0134 -5.62
  157.0208 CH9N4OS2+ 8 157.0212 -2.55
  157.0322 H9N6S2+ 9 157.0325 -1.41
  158.0283 CH10N4OS2+ 9 158.0291 -5.02
  161.0837 C10H11NO+ 7 161.0835 1.3
  162.0924 C5H14N4S+ 5 162.0934 -5.99
  163.032 H11N4O2S2+ 10 163.0318 1.27
  166.0451 C9H10OS+ 9 166.0447 2.22
  167.0319 C6H5N3O3+ 10 167.0325 -3.83
  168.0122 H6N7S2+ 9 168.0121 1.01
  178.0447 C10H10OS+ 11 178.0447 0.06
  179.029 C3H9N5S2+ 11 179.0294 -2.16
  180.0602 C2H8N6O4+ 9 180.0602 0.4
  182.0408 C2H10N6S2+ 10 182.0403 2.75
  193.0556 C10H11NOS+ 13 193.0556 -0.01
  195.0251 C5H11N2O2S2+ 15 195.0256 -2.93
  197.0416 C5H5N6O3+ 13 197.0418 -1.09
  208.0577 C6H6N7O2+ 12 208.0577 -0.44
  210.0354 C3H10N6OS2+ 16 210.0352 1.18
  252.0447 C12H12O4S+ 16 252.0451 -1.62
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  119.0619 1088 209
  120.0697 1000 192
  124.0223 2312 445
  127.0224 380 73
  128.0289 880 169
  132.9897 2440 469
  134.0731 332 63
  139.0337 2632 506
  140.0385 404 77
  141.0491 632 121
  151.0335 1896 365
  152.0187 492 94
  152.0338 372 71
  153.0495 2932 564
  154.0539 320 61
  156.0125 5188 999
  157.0208 672 129
  157.0322 576 110
  158.0283 540 103
  161.0837 748 144
  162.0924 520 100
  163.032 364 70
  166.0451 2540 489
  167.0319 312 60
  168.0122 392 75
  178.0447 1324 254
  179.029 456 87
  180.0602 720 138
  182.0408 380 73
  193.0556 356 68
  195.0251 532 102
  197.0416 336 64
  208.0577 484 93
  210.0354 324 62
  252.0447 596 114
//