ACCESSION: MSBNK-Eawag-EQ366301
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3663
CH$NAME: Cefazolin
CH$NAME: 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$EXACT_MASS: 454.03001
CH$SMILES: CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)
CH$LINK: CAS
25953-19-9
CH$LINK: PUBCHEM
CID:2618
CH$LINK: INCHIKEY
MLYYVTUWGNIJIB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2519
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 455.0367
MS$FOCUSED_ION: PRECURSOR_M/Z 455.0373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-05fr-0928000000-3a105ba2c13cdd42c86c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0293 C2H3N2+ 1 55.0291 3.37
57.0448 C2H5N2+ 1 57.0447 0.45
68.0494 C4H6N+ 1 68.0495 -0.38
69.0447 C3H5N2+ 1 69.0447 -0.36
71.0353 CH3N4+ 1 71.0352 0.53
72.0556 C2H6N3+ 1 72.0556 -0.47
80.0495 C5H6N+ 1 80.0495 0.3
84.0556 C3H6N3+ 1 84.0556 -0.28
85.0106 C4H5S+ 1 85.0106 -0.32
85.0397 C3H5N2O+ 1 85.0396 0.83
96.0557 C4H6N3+ 1 96.0556 0.38
100.0216 C4H6NS+ 1 100.0215 0.43
100.0506 C3H6N3O+ 1 100.0505 0.52
107.0603 C6H7N2+ 1 107.0604 -0.7
111.0553 C5H7N2O+ 1 111.0553 0.28
112.0216 C5H6NS+ 1 112.0215 0.66
112.0393 C5H6NO2+ 1 112.0393 -0.04
112.0506 C4H6N3O+ 1 112.0505 0.55
113.0167 C4H5N2S+ 1 113.0168 -1.11
113.0294 C5H7NS+ 1 113.0294 0.52
120.0681 C7H8N2+ 1 120.0682 -0.91
124.0217 C6H6NS+ 1 124.0215 0.99
124.0507 C5H6N3O+ 1 124.0505 1.22
125.0057 C6H5OS+ 1 125.0056 1.42
126.0011 C5H4NOS+ 1 126.0008 1.9
126.0373 C6H8NS+ 1 126.0372 0.66
128.0278 C4H6N3S+ 1 128.0277 0.67
132.989 C3H5N2S2+ 1 132.9889 0.93
136.087 C7H10N3+ 1 136.0869 0.56
138.0661 C6H8N3O+ 1 138.0662 -0.28
139.0327 C6H7N2S+ 2 139.0324 1.54
140.0165 C6H6NOS+ 1 140.0165 -0.01
140.0455 C5H6N3O2+ 1 140.0455 0.69
141.0116 C5H5N2OS+ 1 141.0117 -0.64
141.0482 C6H9N2S+ 1 141.0481 1.02
144.0115 C5H6NO2S+ 1 144.0114 1.14
147.0793 C8H9N3+ 2 147.0791 1.3
149.0824 C7H9N4+ 2 149.0822 1.73
151.0326 C7H7N2S+ 2 151.0324 0.82
152.0166 C7H6NOS+ 2 152.0165 1.11
152.0455 C6H6N3O2+ 1 152.0455 0.18
153.0483 C7H9N2S+ 2 153.0481 1.2
156.0115 C6H6NO2S+ 1 156.0114 0.6
157.0194 C6H7NO2S+ 1 157.0192 1.2
157.0303 C5H7N3OS+ 1 157.0304 -1.05
158.0271 C6H8NO2S+ 1 158.027 0.53
161.0822 C8H9N4+ 3 161.0822 0.11
162.0663 C8H8N3O+ 3 162.0662 0.75
162.0904 C8H10N4+ 1 162.09 2.36
163.0325 C8H7N2S+ 4 163.0324 0.09
164.0822 C8H10N3O+ 1 164.0818 1.96
166.0435 C7H8N3S+ 2 166.0433 0.94
167.0275 C7H7N2OS+ 2 167.0274 1.02
168.0115 C7H6NO2S+ 2 168.0114 0.68
168.0229 C6H6N3OS+ 2 168.0226 1.43
168.0519 C5H6N5O2+ 2 168.0516 1.96
168.0591 C7H10N3S+ 1 168.059 0.45
177.0773 C8H9N4O+ 3 177.0771 0.98
178.0435 C8H8N3S+ 3 178.0433 0.93
180.0591 C8H10N3S+ 2 180.059 0.31
181.0433 C2H15NO4S2+ 4 181.0437 -2.49
183.0225 C7H7N2O2S+ 2 183.0223 1.23
189.0773 C9H9N4O+ 3 189.0771 1.28
190.0612 C9H8N3O2+ 2 190.0611 0.62
190.085 C9H10N4O+ 2 190.0849 0.41
194.0384 C8H8N3OS+ 3 194.0383 0.67
195.0223 C8H7N2O2S+ 3 195.0223 0.13
195.0702 C8H11N4S+ 3 195.0699 1.47
196.0543 C8H10N3OS+ 2 196.0539 2.15
197.038 C8H9N2O2S+ 3 197.0379 0.33
205.0725 C9H9N4O2+ 2 205.072 2.43
206.0385 C9H8N3OS+ 3 206.0383 1.02
207.0225 C9H7N2O2S+ 3 207.0223 1.33
208.0543 C9H10N3OS+ 2 208.0539 1.88
210.0336 C8H8N3O2S+ 2 210.0332 2.08
221.0495 C9H9N4OS+ 4 221.0492 1.55
223.065 C9H11N4OS+ 2 223.0648 0.81
224.0491 C9H10N3O2S+ 3 224.0488 1.14
233.0671 C10H9N4O3+ 2 233.0669 0.87
239.0604 C9H11N4O2S+ 2 239.0597 2.87
249.0442 C10H9N4O2S+ 3 249.0441 0.43
251.0712 C9H11N6OS+ 3 251.071 1.13
252.0439 C10H10N3O3S+ 2 252.0437 0.72
267.055 C10H11N4O3S+ 2 267.0546 1.21
270.0004 C9H8N3O3S2+ 3 270.0002 0.78
280.0391 C11H10N3O4S+ 2 280.0387 1.67
295.0612 C10H11N6O3S+ 2 295.0608 1.37
323.0559 C11H11N6O4S+ 1 323.0557 0.74
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
55.0293 41633.7 1
57.0448 24805 1
68.0494 63926.6 2
69.0447 26657.1 1
71.0353 263804.2 11
72.0556 32096 1
80.0495 36813.8 1
84.0556 43680.6 1
85.0106 78073.1 3
85.0397 75188.1 3
96.0557 196473.7 8
100.0216 191588.2 8
100.0506 1015577.8 44
107.0603 79712.9 3
111.0553 86156.6 3
112.0216 205516.3 8
112.0393 167245.9 7
112.0506 80295.5 3
113.0167 48439.7 2
113.0294 86213.1 3
120.0681 44751.2 1
124.0217 258968.8 11
124.0507 254688.3 11
125.0057 27245.7 1
126.0011 26042.4 1
126.0373 230264.3 10
128.0278 123021 5
132.989 1671839.2 72
136.087 26480.2 1
138.0661 25179 1
139.0327 116061.9 5
140.0165 27026.8 1
140.0455 314924.3 13
141.0116 51734.1 2
141.0482 135701.3 5
144.0115 88564.5 3
147.0793 26318.8 1
149.0824 26179.1 1
151.0326 96952 4
152.0166 560352.6 24
152.0455 36334.9 1
153.0483 1192892.6 52
156.0115 13936744 608
157.0194 119300.2 5
157.0303 70061.7 3
158.0271 83268.1 3
161.0822 104913.1 4
162.0663 254253 11
162.0904 47697.1 2
163.0325 56212.7 2
164.0822 28642.9 1
166.0435 404908.3 17
167.0275 41133.5 1
168.0115 81425.8 3
168.0229 25156.4 1
168.0519 228520 9
168.0591 41624.8 1
177.0773 28292.9 1
178.0435 540353.5 23
180.0591 165045.1 7
181.0433 80602.7 3
183.0225 33006.9 1
189.0773 67001.3 2
190.0612 36022.6 1
190.085 130576.5 5
194.0384 61189.4 2
195.0223 60505.5 2
195.0702 212037.5 9
196.0543 78709.6 3
197.038 38900.2 1
205.0725 32562.4 1
206.0385 422983.3 18
207.0225 53532.7 2
208.0543 98167.9 4
210.0336 53678.8 2
221.0495 72347.9 3
223.065 433100.9 18
224.0491 36772.8 1
233.0671 56898.4 2
239.0604 53737.1 2
249.0442 93886.2 4
251.0712 47655 2
252.0439 548945.8 23
267.055 142152.4 6
270.0004 88973.8 3
280.0391 24125.2 1
295.0612 5572888 243
323.0559 22885486 999
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