ACCESSION: MSBNK-Eawag-EQ323804
RECORD_TITLE: Ceftazidime; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3238
CH$NAME: Ceftazidime
CH$NAME: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H22N6O7S2
CH$EXACT_MASS: 546.09914
CH$SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N)C[n+]4ccccc4)C([O-])=O
CH$IUPAC: InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1
CH$LINK: CAS
72558-82-8
CH$LINK: KEGG
D07654
CH$LINK: PUBCHEM
CID:5481173
CH$LINK: INCHIKEY
ORFOPKXBNMVMKC-DWVKKRMSSA-N
CH$LINK: CHEMSPIDER
4587145
CH$LINK: COMPTOX
DTXSID5022770
AC$INSTRUMENT: Q Exactive 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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 3.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 274.0573
MS$FOCUSED_ION: PRECURSOR_M/Z 547.1064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$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$SPLASH: splash10-01tl-3900000000-07fadc61e1b566ec14ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 3.08
55.0292 C2H3N2+ 1 55.0291 2.46
56.0132 C2H2NO+ 1 56.0131 2.85
59.0492 C3H7O+ 1 59.0491 1.67
59.9903 CH2NS+ 1 59.9902 0.73
60.9981 CH3NS+ 1 60.9981 0.63
62.006 CH4NS+ 1 62.0059 1.83
65.0387 C5H5+ 1 65.0386 2.36
66.034 C4H4N+ 1 66.0338 1.88
67.0417 C4H5N+ 1 67.0417 0.59
68.0244 C2H2N3+ 1 68.0243 1.42
68.037 C3H4N2+ 1 68.0369 0.74
68.0495 C4H6N+ 1 68.0495 0.51
68.9793 C3HS+ 1 68.9793 -0.11
69.0336 C4H5O+ 1 69.0335 1.14
69.0448 C3H5N2+ 1 69.0447 1.38
70.9951 C3H3S+ 1 70.995 0.74
71.9903 C2H2NS+ 1 71.9902 0.33
72.998 C2H3NS+ 1 72.9981 -0.43
74.0059 C2H4NS+ 1 74.0059 0.05
78.0338 C5H4N+ 1 78.0338 0.19
80.0495 C5H6N+ 1 80.0495 0.68
81.0336 C5H5O+ 1 81.0335 1.84
81.0448 C4H5N2+ 1 81.0447 0.93
81.0574 C5H7N+ 1 81.0573 0.98
82.0288 C4H4NO+ 1 82.0287 0.85
82.9823 C3HNS+ 1 82.9824 -1.58
82.9951 C4H3S+ 1 82.995 0.99
83.9903 C3H2NS+ 1 83.9902 0.28
84.0029 C4H4S+ 1 84.0028 1.4
84.0445 C4H6NO+ 1 84.0444 1.07
85.0107 C4H5S+ 1 85.0106 0.5
85.9696 C2NOS+ 1 85.9695 0.92
86.0058 C3H4NS+ 1 86.0059 -0.77
87.0012 C2H3N2S+ 1 87.0011 0.17
87.0441 C4H7O2+ 1 87.0441 0.85
90.0009 C2H4NOS+ 1 90.0008 0.54
90.0338 C6H4N+ 1 90.0338 -0.06
93.0447 C5H5N2+ 1 93.0447 -0.16
94.0399 C4H4N3+ 1 94.04 -0.36
94.0527 C5H6N2+ 1 94.0525 1.17
95.0604 C5H7N2+ 1 95.0604 0.48
95.9902 C4H2NS+ 1 95.9902 -0.59
96.0445 C5H6NO+ 1 96.0444 1.14
97.0107 C5H5S+ 1 97.0106 0.54
97.9933 C3H2N2S+ 1 97.9933 -0.41
98.006 C4H4NS+ 1 98.0059 0.65
98.0186 C5H6S+ 1 98.0185 0.99
98.9774 C3HNOS+ 1 98.9773 0.54
99.0012 C3H3N2S+ 1 99.0011 0.55
99.0264 C5H7S+ 1 99.0263 1.24
99.9853 C3H2NOS+ 1 99.9852 1.09
100.0091 C3H4N2S+ 1 100.009 0.89
100.0213 C4H6NS+ 1 100.0215 -2.17
100.9931 C3H3NOS+ 1 100.993 1.03
105.0448 C6H5N2+ 1 105.0447 0.91
106.0288 C6H4NO+ 1 106.0287 0.66
106.0526 C6H6N2+ 1 106.0525 0.66
107.0366 C6H5NO+ 1 107.0366 0.04
107.0604 C6H7N2+ 1 107.0604 0.61
108.0683 C6H8N2+ 1 108.0682 0.65
109.0761 C6H9N2+ 1 109.076 1.15
110.006 C5H4NS+ 1 110.0059 1.21
110.035 C4H4N3O+ 1 110.0349 1.2
111.0011 C4H3N2S+ 1 111.0011 0.04
111.0139 C5H5NS+ 1 111.0137 1.88
112.0216 C5H6NS+ 1 112.0215 0.57
113.0166 C4H5N2S+ 1 113.0168 -1.29
113.0293 C5H7NS+ 1 113.0294 -0.63
114.0121 C3H4N3S+ 1 114.012 0.14
114.0371 C5H8NS+ 1 114.0372 -0.41
114.9961 C3H3N2OS+ 1 114.9961 0.61
116.0278 C3H6N3S+ 1 116.0277 0.82
117.0119 C3H5N2OS+ 1 117.0117 1.79
119.0603 C7H7N2+ 1 119.0604 -0.37
121.0397 C6H5N2O+ 1 121.0396 0.67
122.006 C6H4NS+ 1 122.0059 0.52
123.0139 C6H5NS+ 2 123.0137 1.04
123.0554 C6H7N2O+ 1 123.0553 0.98
124.0092 C5H4N2S+ 1 124.009 1.77
124.0216 C6H6NS+ 1 124.0215 0.51
125.0043 C4H3N3S+ 1 125.0042 0.64
126.0121 C4H4N3S+ 1 126.012 0.44
127.0201 C4H5N3S+ 1 127.0199 1.66
127.0325 C5H7N2S+ 1 127.0324 0.51
128.0278 C4H6N3S+ 1 128.0277 0.82
130.0321 C5H8NOS+ 1 130.0321 -0.24
132.0226 C3H6N3OS+ 1 132.0226 0.01
133.0395 C7H5N2O+ 1 133.0396 -1.2
134.0474 C7H6N2O+ 1 134.0475 -0.55
134.0714 C7H8N3+ 2 134.0713 0.94
136.0217 C7H6NS+ 2 136.0215 1.5
137.017 C6H5N2S+ 2 137.0168 1.27
138.0009 C6H4NOS+ 2 138.0008 0.72
138.012 C5H4N3S+ 1 138.012 -0.03
138.0298 C5H4N3O2+ 1 138.0298 0.05
139.0201 C5H5N3S+ 1 139.0199 1.59
139.0324 C6H7N2S+ 1 139.0324 -0.11
140.0164 C6H6NOS+ 1 140.0165 -0.44
140.0402 C6H8N2S+ 1 140.0403 -0.86
141.048 C6H9N2S+ 1 141.0481 -0.47
142.0071 C4H4N3OS+ 1 142.007 1.06
142.9731 C4H3N2S2+ 1 142.9732 -0.61
144.0228 C4H6N3OS+ 1 144.0226 1.12
145.0068 C4H5N2O2S+ 2 145.0066 0.93
149.0165 C7H5N2S+ 1 149.0168 -1.65
150.0246 C7H6N2S+ 2 150.0246 0.06
151.0325 C7H7N2S+ 2 151.0324 0.36
151.0502 C7H7N2O2+ 1 151.0502 -0.29
152.0153 C5H4N4S+ 1 152.0151 0.93
153.023 C5H5N4S+ 1 153.0229 0.3
154.007 C5H4N3OS+ 1 154.007 0.46
154.0309 C5H6N4S+ 1 154.0308 0.85
156.0115 C6H6NO2S+ 1 156.0114 0.73
157.0633 C9H7N3+ 2 157.0634 -0.95
158.0271 C6H8NO2S+ 1 158.027 0.47
161.0168 C8H5N2S+ 3 161.0168 -0.03
163.0323 C8H7N2S+ 3 163.0324 -0.65
164.0273 C7H6N3S+ 1 164.0277 -2.34
165.0117 C7H5N2OS+ 2 165.0117 0.12
165.0226 C6H5N4S+ 1 165.0229 -1.96
166.0193 C7H6N2OS+ 1 166.0195 -1.54
166.0306 C6H6N4S+ 1 166.0308 -1.02
167.0274 C7H7N2OS+ 2 167.0274 -0.06
169.0177 C5H5N4OS+ 1 169.0179 -1
170.0017 C5H4N3O2S+ 2 170.0019 -0.9
172.0743 C9H8N4+ 3 172.0743 -0.51
173.0821 C9H9N4+ 3 173.0822 -0.19
174.0242 C9H6N2S+ 2 174.0246 -2.3
175.0327 C9H7N2S+ 3 175.0324 1.22
176.0279 C8H6N3S+ 3 176.0277 1.11
178.0436 C8H8N3S+ 3 178.0433 1.32
179.0023 C6H3N4OS+ 2 179.0022 0.29
180.0099 C6H4N4OS+ 2 180.01 -0.96
181.0064 C7H5N2O2S+ 1 181.0066 -1.41
181.0179 C6H5N4OS+ 2 181.0179 0.45
182.0019 C6H4N3O2S+ 3 182.0019 0.2
182.0257 C6H6N4OS+ 2 182.0257 -0.13
185.0821 C10H9N4+ 3 185.0822 -0.23
188.0274 C9H6N3S+ 2 188.0277 -1.35
189.0358 C9H7N3S+ 4 189.0355 1.43
190.0198 C9H6N2OS+ 4 190.0195 1.5
191.0273 C9H7N2OS+ 3 191.0274 -0.26
191.036 C5H9N3O3S+ 3 191.0359 0.35
192.0225 C8H6N3OS+ 3 192.0226 -0.52
192.0339 C7H6N5S+ 2 192.0338 0.4
193.0181 C7H5N4OS+ 2 193.0179 1.36
195.0041 C8H7N2S2+ 2 195.0045 -2.09
197.0126 C6H5N4O2S+ 3 197.0128 -0.88
199.0615 C10H7N4O+ 4 199.0614 0.26
202.0433 C10H8N3S+ 3 202.0433 -0.42
203.029 C4H5N5O5+ 4 203.0285 2.37
203.0383 CH11N6O2S2+ 3 203.0379 1.57
204.0463 C9H8N4S+ 3 204.0464 -0.58
205.0305 C9H7N3OS+ 3 205.0304 0.47
205.0544 C9H9N4S+ 3 205.0542 0.71
206.0385 C9H8N3OS+ 4 206.0383 1.17
207.0051 C9H7N2S2+ 2 207.0045 2.62
211.0171 C8H7N2O3S+ 5 211.0172 -0.47
215.0387 C10H7N4S+ 3 215.0386 0.59
216.0227 C10H6N3OS+ 4 216.0226 0.47
216.0464 C10H8N4S+ 3 216.0464 -0.04
217.0542 C10H9N4S+ 3 217.0542 -0.06
218.0492 C8H12NO4S+ 3 218.0482 4.93
219.9996 C9H6N3S2+ 3 219.9998 -0.75
230.0495 C10H8N5S+ 2 230.0495 0.08
231.0332 C10H7N4OS+ 4 231.0335 -1.33
231.0571 C10H9N5S+ 3 231.0573 -1.03
231.9996 C10H6N3S2+ 3 231.9998 -0.67
232.0415 C10H8N4OS+ 3 232.0413 0.72
232.0648 C10H10N5S+ 3 232.0651 -1.3
233.0494 C10H9N4OS+ 4 233.0492 1.08
234.9993 C10H7N2OS2+ 2 234.9994 -0.52
243.034 C11H7N4OS+ 4 243.0335 1.82
243.0582 C5H15N4O3S2+ 4 243.058 0.62
244.0653 C11H10N5S+ 3 244.0651 0.56
245.0491 C11H9N4OS+ 3 245.0492 -0.24
249.0265 C10H9N4S2+ 4 249.0263 0.62
260.0603 C11H10N5OS+ 3 260.0601 0.78
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
53.0387 5840.1 16
55.0292 2372.6 6
56.0132 3059.8 8
59.0492 147206.4 422
59.9903 21597.1 61
60.9981 2365 6
62.006 1487 4
65.0387 6747.9 19
66.034 3114.4 8
67.0417 1918 5
68.0244 9489.2 27
68.037 3230 9
68.0495 41778.2 119
68.9793 2151.5 6
69.0336 3229.5 9
69.0448 2790.4 8
70.9951 2803.8 8
71.9903 19872.2 57
72.998 12616 36
74.0059 3496 10
78.0338 11912.1 34
80.0495 204471 586
81.0336 3254 9
81.0448 3629.6 10
81.0574 3278.6 9
82.0288 2574.6 7
82.9823 2018.4 5
82.9951 1741.9 4
83.9903 7424.3 21
84.0029 7051.6 20
84.0445 2732.4 7
85.0107 159212.5 456
85.9696 2579.5 7
86.0058 2922.9 8
87.0012 2545.7 7
87.0441 18238 52
90.0009 9295.1 26
90.0338 1780.3 5
93.0447 11553.9 33
94.0399 1444.7 4
94.0527 2616.2 7
95.0604 27611.9 79
95.9902 2738.1 7
96.0445 27224.8 78
97.0107 174546.6 500
97.9933 5747.4 16
98.006 10109.7 29
98.0186 3040.8 8
98.9774 3257 9
99.0012 27486.6 78
99.0264 3197.7 9
99.9853 6687.6 19
100.0091 4267.3 12
100.0213 1669.6 4
100.9931 11965.9 34
105.0448 26370.2 75
106.0288 27567.3 79
106.0526 35751.9 102
107.0366 10685.1 30
107.0604 66268.9 190
108.0683 94265.1 270
109.0761 5824.4 16
110.006 12160.2 34
110.035 8446.2 24
111.0011 1782.7 5
111.0139 13057.1 37
112.0216 348123.8 999
113.0166 2413.2 6
113.0293 11319.1 32
114.0121 17679.9 50
114.0371 12248.9 35
114.9961 7925.4 22
116.0278 10827.6 31
117.0119 3147.8 9
119.0603 3071 8
121.0397 9892.5 28
122.006 34237.4 98
123.0139 2432.7 6
123.0554 6360.6 18
124.0092 3496.7 10
124.0216 55450.2 159
125.0043 263095.2 754
126.0121 344154.5 987
127.0201 12857.1 36
127.0325 1634 4
128.0278 2945.8 8
130.0321 2830.6 8
132.0226 10978.9 31
133.0395 1809.7 5
134.0474 8950.7 25
134.0714 2233.8 6
136.0217 2663.1 7
137.017 11613.1 33
138.0009 3015.3 8
138.012 2845.3 8
138.0298 3732.1 10
139.0201 25613.8 73
139.0324 147294 422
140.0164 232251.3 666
140.0402 13281.5 38
141.048 81762.3 234
142.0071 343045.3 984
142.9731 1985 5
144.0228 81895 235
145.0068 3567.8 10
149.0165 2702.5 7
150.0246 2778 7
151.0325 7810.4 22
151.0502 10663.5 30
152.0153 34155.9 98
153.023 54508.9 156
154.007 27865.3 79
154.0309 7634.5 21
156.0115 3329.4 9
157.0633 2455.3 7
158.0271 7377.3 21
161.0168 1603.8 4
163.0323 15248.1 43
164.0273 2348.3 6
165.0117 5749.8 16
165.0226 1797.1 5
166.0193 1837.8 5
166.0306 3639.8 10
167.0274 105117.2 301
169.0177 3307.3 9
170.0017 2900.3 8
172.0743 2230.7 6
173.0821 2195.8 6
174.0242 3428.6 9
175.0327 7757.7 22
176.0279 19420.6 55
178.0436 10941.9 31
179.0023 2218 6
180.0099 1944.8 5
181.0064 1993.7 5
181.0179 28656 82
182.0019 124526 357
182.0257 27106.8 77
185.0821 2583.8 7
188.0274 2973.5 8
189.0358 18152.7 52
190.0198 14134 40
191.0273 29998.9 86
191.036 2216.8 6
192.0225 3435.6 9
192.0339 1515.8 4
193.0181 3500.9 10
195.0041 1766.8 5
197.0126 62036.2 178
199.0615 2328.6 6
202.0433 7579.6 21
203.029 1991.4 5
203.0383 16257.7 46
204.0463 8153.9 23
205.0305 7602.7 21
205.0544 17830.2 51
206.0385 1817.1 5
207.0051 14363.4 41
211.0171 1837.2 5
215.0387 10362.7 29
216.0227 2890.4 8
216.0464 7497.3 21
217.0542 33159 95
218.0492 2540.9 7
219.9996 2346.6 6
230.0495 5033.7 14
231.0332 2411.1 6
231.0571 7049.1 20
231.9996 15681.5 45
232.0415 7578.8 21
232.0648 15112.5 43
233.0494 3226.5 9
234.9993 8447.3 24
243.034 2427.4 6
243.0582 2236.8 6
244.0653 10972.6 31
245.0491 26014 74
249.0265 24427.1 70
260.0603 2375.1 6
//
