ACCESSION: MSBNK-Athens_Univ-AU104511
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.679 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$FOCUSED_ION: BASE_PEAK 455.038
MS$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$SPLASH: splash10-0q39-0900000000-954fd46832095870b5b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0533 CH12NO3S+ 3 118.0532 0.66
  119.0615 CH13NO3S+ 3 119.0611 3.31
  120.0683 C7H8N2+ 3 120.0682 0.7
  122.0065 H10O3S2+ 4 122.0066 -1.11
  123.012 C3H7O3S+ 6 123.011 8.04
  124.0217 C6H6NS+ 5 124.0215 1.57
  126.001 C5H4NOS+ 4 126.0008 1.62
  126.0371 C6H8NS+ 5 126.0372 -0.62
  127.0205 C4H5N3S+ 4 127.0199 5.17
  128.027 C4H6N3S+ 5 128.0277 -5.6
  132.9883 C3H5N2S2+ 3 132.9889 -4.26
  133.0638 C7H7N3+ 5 133.0634 2.6
  134.0708 C7H8N3+ 4 134.0713 -3.76
  134.9843 H9NOS3+ 3 134.9841 1.49
  135.0561 CH13NO4S+ 5 135.056 0.83
  136.0207 C7H6NS+ 7 136.0215 -5.89
  137.0177 H11NO3S2+ 5 137.0175 1.29
  139.0088 C6H5NOS+ 6 139.0086 1.42
  139.0329 H13NO3S2+ 6 139.0331 -2.02
  140.0173 H12O4S2+ 7 140.0172 1.25
  140.0382 C3H10NO3S+ 6 140.0376 4.16
  141.0274 C3H11NOS2+ 7 141.0277 -2.11
  141.0485 H15NO3S2+ 6 141.0488 -2.14
  145.0624 H11N5O2S+ 7 145.0628 -2.92
  151.0324 C7H7N2S+ 6 151.0324 -0.04
  152.0163 C7H6NOS+ 8 152.0165 -1.24
  153.0475 C7H9N2S+ 6 153.0481 -4.21
  154.0131 C6H4NO4+ 10 154.0135 -2.37
  156.0115 C6H6NO2S+ 9 156.0114 1.04
  157.0166 C2H3N7S+ 8 157.0165 0.51
  158.0248 C4H14S3+ 9 158.0252 -2.5
  161.0822 C8H9N4+ 7 161.0822 0.19
  162.0915 C10H12NO+ 5 162.0913 1.09
  163.0329 C2H13NO3S2+ 9 163.0331 -1.59
  164.0266 C12H4O+ 9 164.0257 5.91
  166.0436 C7H8N3S+ 9 166.0433 1.62
  167.0279 CH13NO4S2+ 8 167.0281 -0.84
  168.0113 C7H6NO2S+ 11 168.0114 -0.25
  178.0432 C8H8N3S+ 11 178.0433 -0.57
  179.0263 C6H5N5S+ 13 179.026 1.82
  195.0215 H11N4O4S2+ 16 195.0216 -0.53
  197.039 CH9N8S2+ 13 197.0386 2.15
  210.036 C5H12N3O2S2+ 17 210.0365 -2.77
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  118.0533 312 60
  119.0615 1232 240
  120.0683 1136 221
  122.0065 904 176
  123.012 308 60
  124.0217 2836 552
  126.001 420 81
  126.0371 324 63
  127.0205 776 151
  128.027 1532 298
  132.9883 4776 931
  133.0638 380 74
  134.0708 796 155
  134.9843 476 92
  135.0561 304 59
  136.0207 440 85
  137.0177 392 76
  139.0088 356 69
  139.0329 4068 793
  140.0173 496 96
  140.0382 332 64
  141.0274 312 60
  141.0485 600 116
  145.0624 332 64
  151.0324 2040 397
  152.0163 560 109
  153.0475 2040 397
  154.0131 352 68
  156.0115 5124 999
  157.0166 736 143
  158.0248 376 73
  161.0822 672 131
  162.0915 312 60
  163.0329 316 61
  164.0266 520 101
  166.0436 1728 336
  167.0279 420 81
  168.0113 380 74
  178.0432 892 173
  179.0263 412 80
  195.0215 376 73
  197.039 308 60
  210.036 388 75
//