ACCESSION: MSBNK-Athens_Univ-AU104505
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 4.039 min
AC$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 455.0422
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$SPLASH: splash10-0l1r-0900000000-18addd569fa36108660e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0619 CH13NO3S+ 3 119.0611 6.79
120.0695 CH14NO3S+ 3 120.0689 5.17
122.0067 H10O3S2+ 4 122.0066 0.55
124.0224 H12O3S2+ 6 124.0222 1.5
125.0263 C9H3N+ 5 125.026 2.33
126.0378 H14O3S2+ 5 126.0379 -0.39
127.0211 C6H7OS+ 4 127.0212 -0.58
128.0287 C6H8OS+ 5 128.029 -2.93
132.057 C9H8O+ 4 132.057 0.02
132.9898 C3H5N2S2+ 4 132.9889 6.96
133.0651 C9H9O+ 5 133.0648 2.52
134.0741 C4H12N3S+ 5 134.0746 -4.43
134.9864 C2H3N2O3S+ 4 134.9859 3.57
139.0338 H5N5O4+ 5 139.0336 1.33
140.0378 C3H10NO3S+ 5 140.0376 1.51
141.0483 C6H9N2S+ 5 141.0481 1.15
151.0342 CH5N5O4+ 6 151.0336 4.2
152.018 C2H8N4S2+ 8 152.0185 -2.99
153.0499 CH7N5O4+ 6 153.0493 4.13
156.0131 CH8N4OS2+ 8 156.0134 -2.1
157.0229 C3H3N5O3+ 9 157.023 -0.79
161.0834 C10H11NO+ 8 161.0835 -0.45
162.0891 H14N6O2S+ 6 162.0893 -1.36
166.0452 C9H10OS+ 9 166.0447 3.14
168.0149 C4H10NO2S2+ 10 168.0147 0.88
178.0458 C5H12N3S2+ 10 178.0467 -5.16
180.0595 C8H10N3S+ 10 180.059 2.6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
119.0619 1108 311
120.0695 964 271
122.0067 500 140
124.0224 1672 470
125.0263 344 96
126.0378 336 94
127.0211 696 195
128.0287 868 244
132.057 368 103
132.9898 3548 999
133.0651 332 93
134.0741 448 126
134.9864 628 176
139.0338 2480 698
140.0378 348 97
141.0483 600 168
151.0342 1560 439
152.018 412 116
153.0499 1232 346
156.0131 3432 966
157.0229 312 87
161.0834 540 152
162.0891 468 131
166.0452 952 268
168.0149 364 102
178.0458 936 263
180.0595 340 95
//
