ACCESSION: MSBNK-Athens_Univ-AU104510
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 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 455.0379
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$SPLASH: splash10-0pvi-0900000000-b94a879dd843bd0e95ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0601 C7H7N2+ 3 119.0604 -1.96
120.0681 C7H8N2+ 3 120.0682 -0.59
122.0057 C6H4NS+ 4 122.0059 -1.73
123.0142 H11O3S2+ 4 123.0144 -1.36
124.022 H12O3S2+ 5 124.0222 -1.75
124.0509 C5H6N3O+ 6 124.0505 2.65
126.0019 H6N4S2+ 5 126.0028 -7.19
126.0154 CH8N3S2+ 5 126.0154 0.01
126.0361 C6H8NS+ 6 126.0372 -8.63
127.0196 C4H5N3S+ 5 127.0199 -2.14
128.0266 C9H4O+ 5 128.0257 7.18
130.0199 C4H6N2OS+ 4 130.0195 2.64
132.0551 C7H6N3+ 4 132.0556 -3.62
132.9884 C3H5N2S2+ 3 132.9889 -3.34
133.0635 C7H7N3+ 5 133.0634 0.74
134.0708 C7H8N3+ 4 134.0713 -3.61
134.9841 H9NOS3+ 3 134.9841 0.51
137.0152 C3H7NO3S+ 7 137.0141 7.73
139.0088 C6H5NOS+ 6 139.0086 1.44
139.0323 C6H7N2S+ 5 139.0324 -1.15
140.0166 C6H6NOS+ 7 140.0165 1.27
140.032 C2H2N7O+ 6 140.0315 2.97
140.0427 C3H12N2S2+ 6 140.0436 -6.43
141.0479 C6H9N2S+ 5 141.0481 -1.55
144.0109 C5H6NO2S+ 8 144.0114 -3.51
146.073 C10H10O+ 6 146.0726 2.51
147.0773 C5H11N2O3+ 7 147.0764 5.78
149.0165 C7H5N2S+ 7 149.0168 -2.19
149.0796 C4H11N3O3+ 6 149.0795 0.4
151.0322 C7H7N2S+ 7 151.0324 -1.75
152.0165 C7H6NOS+ 8 152.0165 0.07
152.0358 C2H8N4O2S+ 8 152.0362 -3.19
153.0477 C7H9N2S+ 7 153.0481 -2.82
154.0084 C7H6O2S+ 9 154.0083 0.87
154.0485 C5H6N4O2+ 8 154.0485 -0.18
155.0454 C6H7N2O3+ 9 155.0451 1.9
156.0108 C6H6NO2S+ 8 156.0114 -3.51
157.017 C4H13S3+ 8 157.0174 -2.64
157.0315 C7H9O2S+ 9 157.0318 -1.65
158.0265 C6H8NO2S+ 9 158.027 -3.27
161.0819 C8H9N4+ 8 161.0822 -1.93
162.0659 C8H8N3O+ 9 162.0662 -1.49
162.0863 C3H10N6O2+ 5 162.086 1.74
163.0321 H3N8O3+ 9 163.0323 -1.27
164.0281 CH12N2O3S2+ 9 164.0284 -1.86
166.0429 C7H8N3S+ 9 166.0433 -2.78
167.0277 CH13NO4S2+ 8 167.0281 -2.05
167.0471 C2H9N5O2S+ 10 167.0471 -0.18
168.0124 H6N7S2+ 10 168.0121 2.07
169.0409 C4H11NO4S+ 11 169.0403 3.4
178.0429 H12N5O2S2+ 11 178.0427 1.43
179.0277 C8H7N2OS+ 11 179.0274 1.83
179.0486 C5H11N2O3S+ 12 179.0485 0.84
180.0582 H14N5O2S2+ 9 180.0583 -0.65
181.0429 H5N8O4+ 11 181.0428 0.4
182.0396 C9H10O2S+ 11 182.0396 0.02
185.0393 C2H11N5OS2+ 10 185.04 -3.51
189.0771 C9H9N4O+ 11 189.0771 -0.03
192.0246 C3H8N6S2+ 15 192.0246 -0.27
193.007 CH5N8S2+ 12 193.0073 -1.71
193.0551 C2H15N3O3S2+ 13 193.0549 0.6
194.0389 C2H14N2O4S2+ 15 194.039 -0.48
195.0228 CH7N8S2+ 14 195.023 -0.74
195.0719 C10H13NOS+ 11 195.0712 3.35
196.0541 C8H10N3OS+ 11 196.0539 1.15
197.0373 H13N4O4S2+ 15 197.0373 0.3
206.0395 C11H10O2S+ 14 206.0396 -0.7
208.0514 C6H12N2O4S+ 14 208.0512 0.72
210.0326 H12N5O4S2+ 15 210.0325 0.37
252.0434 C10H10N3O3S+ 14 252.0437 -1.45
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
119.0601 1476 162
120.0681 1024 112
122.0057 628 68
123.0142 336 36
124.022 3944 433
124.0509 628 68
126.0019 512 56
126.0154 592 65
126.0361 464 50
127.0196 460 50
128.0266 1180 129
130.0199 364 39
132.0551 340 37
132.9884 4932 541
133.0635 512 56
134.0708 772 84
134.9841 584 64
137.0152 488 53
139.0088 316 34
139.0323 4964 545
140.0166 768 84
140.032 476 52
140.0427 376 41
141.0479 1112 122
144.0109 332 36
146.073 340 37
147.0773 444 48
149.0165 384 42
149.0796 420 46
151.0322 2776 304
152.0165 868 95
152.0358 464 50
153.0477 4872 535
154.0084 308 33
154.0485 364 39
155.0454 348 38
156.0108 9096 999
157.017 1300 142
157.0315 632 69
158.0265 632 69
161.0819 1020 112
162.0659 352 38
162.0863 608 66
163.0321 556 61
164.0281 392 43
166.0429 3944 433
167.0277 592 65
167.0471 360 39
168.0124 468 51
169.0409 308 33
178.0429 2768 304
179.0277 812 89
179.0486 320 35
180.0582 788 86
181.0429 396 43
182.0396 304 33
185.0393 320 35
189.0771 456 50
192.0246 592 65
193.007 400 43
193.0551 572 62
194.0389 380 41
195.0228 484 53
195.0719 316 34
196.0541 360 39
197.0373 540 59
206.0395 628 68
208.0514 332 36
210.0326 504 55
252.0434 1156 126
//
