ACCESSION: MSBNK-Athens_Univ-AU104509
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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 704.5231
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$SPLASH: splash10-0zfr-0920000000-5b7df26ff6a0b0307868
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0621 CH13NO3S+ 3 119.0611 8.91
124.0208 C6H6NS+ 5 124.0215 -5.91
124.0509 C5H6N3O+ 6 124.0505 2.69
126.0018 C5H4NOS+ 5 126.0008 7.9
128.0269 C4H6N3S+ 5 128.0277 -6.14
132.9885 C3H5N2S2+ 3 132.9889 -2.63
133.0861 C6H13O3+ 5 133.0859 1.71
139.0315 C6H7N2S+ 6 139.0324 -6.47
140.0148 C4H4N4S+ 7 140.0151 -2.26
141.0467 C3H11NO3S+ 6 141.0454 8.99
151.0315 C7H7N2S+ 7 151.0324 -6.35
152.014 C4H8O4S+ 10 152.0138 1.12
153.0476 C7H9N2S+ 6 153.0481 -3.53
154.0491 C5H6N4O2+ 8 154.0485 3.83
156.0111 C6H6NO2S+ 9 156.0114 -1.91
157.0169 C2H3N7S+ 8 157.0165 2.41
158.0222 C7H2N4O+ 11 158.0223 -0.59
161.0822 C8H9N4+ 7 161.0822 0.13
162.0669 C2H14N2O4S+ 9 162.0669 0.36
162.0899 C8H10N4+ 7 162.09 -0.47
166.0435 C7H8N3S+ 10 166.0433 0.75
167.0279 CH13NO4S2+ 8 167.0281 -0.9
168.0111 C7H6NO2S+ 11 168.0114 -1.41
178.044 C2H14N2O3S2+ 11 178.044 0.05
179.0266 H11N4O3S2+ 12 179.0267 -0.33
181.044 C2H15NO4S2+ 12 181.0437 1.55
189.0763 CH13N6O3S+ 10 189.0764 -0.58
193.0539 H13N6O2S2+ 13 193.0536 1.37
195.07 C8H11N4S+ 12 195.0699 0.3
197.0385 CH9N8S2+ 14 197.0386 -0.59
206.0384 C9H8N3OS+ 15 206.0383 0.68
207.022 C9H7N2O2S+ 16 207.0223 -1.31
208.0552 C11H12O2S+ 12 208.0553 -0.04
210.0334 C8H8N3O2S+ 16 210.0332 1.27
221.0502 C3H15N3O4S2+ 17 221.0498 1.45
223.0621 C6H13N3O4S+ 15 223.0621 -0.35
252.0435 C10H10N3O3S+ 15 252.0437 -0.99
295.0603 C10H11N6O3S+ 11 295.0608 -1.65
296.0588 C12H8N8S+ 11 296.0587 0.37
323.056 C11H11N6O4S+ 11 323.0557 0.81
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
119.0621 352 69
124.0208 1548 303
124.0509 580 113
126.0018 388 76
128.0269 632 124
132.9885 1728 339
133.0861 336 65
139.0315 1492 292
140.0148 604 118
141.0467 524 102
151.0315 844 165
152.014 748 146
153.0476 3228 633
154.0491 316 62
156.0111 5088 999
157.0169 696 136
158.0222 320 62
161.0822 388 76
162.0669 380 74
162.0899 428 84
166.0435 2804 550
167.0279 424 83
168.0111 424 83
178.044 1364 267
179.0266 640 125
181.044 352 69
189.0763 316 62
193.0539 372 73
195.07 348 68
197.0385 444 87
206.0384 768 150
207.022 392 76
208.0552 436 85
210.0334 472 92
221.0502 368 72
223.0621 680 133
252.0435 1804 354
295.0603 2000 392
296.0588 420 82
323.056 588 115
//
