ACCESSION: MSBNK-Eawag-EQ323803
RECORD_TITLE: Ceftazidime; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0006-1910000000-cb7ea1c7b4b139a7336e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.95
59.0492 C3H7O+ 1 59.0491 1.33
59.9903 CH2NS+ 1 59.9902 0.56
60.9981 CH3NS+ 1 60.9981 1.12
65.0386 C5H5+ 1 65.0386 0.05
68.0494 C4H6N+ 1 68.0495 -0.38
68.9793 C3HS+ 1 68.9793 -0.11
69.0448 C3H5N2+ 1 69.0447 1.53
71.9903 C2H2NS+ 1 71.9902 0.47
72.998 C2H3NS+ 1 72.9981 -0.43
78.034 C5H4N+ 1 78.0338 1.98
80.0495 C5H6N+ 1 80.0495 0.55
81.0336 C5H5O+ 1 81.0335 0.97
81.0448 C4H5N2+ 1 81.0447 0.56
81.0575 C5H7N+ 1 81.0573 2.09
85.0107 C4H5S+ 1 85.0106 0.26
86.006 C3H4NS+ 1 86.0059 1.2
87.044 C4H7O2+ 1 87.0441 -0.53
90.0008 C2H4NOS+ 1 90.0008 0.1
93.0446 C5H5N2+ 1 93.0447 -1.02
93.0573 C6H7N+ 1 93.0573 0.32
95.0605 C5H7N2+ 1 95.0604 1.11
96.0445 C5H6NO+ 1 96.0444 0.73
97.0107 C5H5S+ 1 97.0106 0.23
98.0059 C4H4NS+ 1 98.0059 0.34
99.0011 C3H3N2S+ 1 99.0011 -0.16
99.0139 C4H5NS+ 1 99.0137 1.5
99.985 C3H2NOS+ 1 99.9852 -1.31
100.0216 C4H6NS+ 1 100.0215 1.03
100.9929 C3H3NOS+ 1 100.993 -0.95
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0288 C6H4NO+ 1 106.0287 0.75
106.0526 C6H6N2+ 1 106.0525 0.19
107.0367 C6H5NO+ 1 107.0366 1.45
107.0604 C6H7N2+ 1 107.0604 0.52
108.0445 C6H6NO+ 1 108.0444 0.92
108.0683 C6H8N2+ 1 108.0682 0.56
109.0761 C6H9N2+ 1 109.076 0.87
110.0059 C5H4NS+ 1 110.0059 0.39
110.0348 C4H4N3O+ 1 110.0349 -0.53
111.0138 C5H5NS+ 1 111.0137 0.53
112.0216 C5H6NS+ 1 112.0215 0.39
113.0168 C4H5N2S+ 1 113.0168 0.22
113.0295 C5H7NS+ 1 113.0294 1.49
114.0121 C3H4N3S+ 1 114.012 0.57
114.0371 C5H8NS+ 1 114.0372 -0.67
114.9961 C3H3N2OS+ 1 114.9961 0.26
116.0277 C3H6N3S+ 1 116.0277 0.48
119.0607 C7H7N2+ 1 119.0604 2.73
121.0398 C6H5N2O+ 1 121.0396 1.33
122.0058 C6H4NS+ 1 122.0059 -0.55
123.0554 C6H7N2O+ 1 123.0553 0.98
124.0216 C6H6NS+ 1 124.0215 0.35
125.0043 C4H3N3S+ 1 125.0042 0.32
126.0121 C4H4N3S+ 1 126.012 0.2
126.9959 C4H3N2OS+ 1 126.9961 -0.95
127.0198 C4H5N3S+ 1 127.0199 -0.39
128.0278 C4H6N3S+ 1 128.0277 0.75
130.0322 C5H8NOS+ 1 130.0321 0.68
132.0226 C3H6N3OS+ 1 132.0226 0.23
133.0395 C7H5N2O+ 1 133.0396 -1.05
134.0474 C7H6N2O+ 1 134.0475 -0.18
137.017 C6H5N2S+ 2 137.0168 1.27
138.0009 C6H4NOS+ 2 138.0008 0.28
138.0124 C5H4N3S+ 1 138.012 2.36
138.0297 C5H4N3O2+ 1 138.0298 -0.53
139.0324 C6H7N2S+ 1 139.0324 -0.33
140.0164 C6H6NOS+ 1 140.0165 -0.65
141.048 C6H9N2S+ 1 141.0481 -0.89
142.0071 C4H4N3OS+ 1 142.007 0.85
142.9735 C4H3N2S2+ 1 142.9732 1.98
144.0227 C4H6N3OS+ 1 144.0226 0.7
145.0066 C4H5N2O2S+ 2 145.0066 0.1
146.0706 C8H8N3+ 2 146.0713 -4.68
149.0168 C7H5N2S+ 2 149.0168 -0.1
151.0327 C7H7N2S+ 2 151.0324 1.49
151.0501 C7H7N2O2+ 1 151.0502 -0.56
152.0154 C5H4N4S+ 1 152.0151 2.18
152.0403 C7H8N2S+ 2 152.0403 0.13
153.0229 C5H5N4S+ 1 153.0229 -0.15
154.0069 C5H4N3OS+ 1 154.007 -0.25
154.0308 C5H6N4S+ 1 154.0308 0.14
156.0114 C6H6NO2S+ 1 156.0114 0.48
158.0271 C6H8NO2S+ 1 158.027 0.15
163.0325 C8H7N2S+ 3 163.0324 0.03
165.0118 C7H5N2OS+ 2 165.0117 0.3
165.0353 C7H7N3S+ 1 165.0355 -1.27
166.0195 C7H6N2OS+ 2 166.0195 -0.27
166.0307 C6H6N4S+ 2 166.0308 -0.65
167.0273 C7H7N2OS+ 2 167.0274 -0.12
168.0113 C7H6NO2S+ 2 168.0114 -0.63
169.0178 C5H5N4OS+ 1 169.0179 -0.52
171.0335 C5H7N4OS+ 1 171.0335 0.01
173.0822 C9H9N4+ 3 173.0822 -0.02
175.0327 C9H7N2S+ 2 175.0324 1.57
176.0279 C8H6N3S+ 3 176.0277 0.88
178.0433 C8H8N3S+ 3 178.0433 -0.03
179.0021 C6H3N4OS+ 2 179.0022 -0.83
180.01 C6H4N4OS+ 2 180.01 -0.3
181.0066 C7H5N2O2S+ 3 181.0066 -0.08
181.0179 C6H5N4OS+ 2 181.0179 -0.05
182.002 C6H4N3O2S+ 3 182.0019 0.53
182.0256 C6H6N4OS+ 2 182.0257 -0.4
183.0335 C6H7N4OS+ 2 183.0335 0.06
185.0378 C7H9N2O2S+ 3 185.0379 -0.41
185.0824 C10H9N4+ 3 185.0822 1.23
188.0279 C9H6N3S+ 3 188.0277 0.83
189.0356 C9H7N3S+ 3 189.0355 0.27
190.0195 C9H6N2OS+ 3 190.0195 -0.34
190.0433 C9H8N3S+ 3 190.0433 -0.13
191.0274 C9H7N2OS+ 3 191.0274 0.42
191.0357 C5H9N3O3S+ 3 191.0359 -1.27
191.0394 C2H13N3O3S2+ 3 191.0393 0.71
192.0225 C8H6N3OS+ 3 192.0226 -0.78
193.0176 C7H5N4OS+ 2 193.0179 -1.18
197.0126 C6H5N4O2S+ 3 197.0128 -0.88
198.02 C6H6N4O2S+ 2 198.0206 -2.77
200.0278 C10H6N3S+ 3 200.0277 0.33
201.9738 C5H4N3O2S2+ 3 201.9739 -0.67
203.0381 CH11N6O2S2+ 3 203.0379 0.73
204.0466 C9H8N4S+ 3 204.0464 0.74
205.0308 C3H13N2O4S2+ 4 205.0311 -1.39
205.0541 C9H9N4S+ 3 205.0542 -0.85
207.0048 C9H7N2S2+ 2 207.0045 1.47
207.9999 C8H6N3S2+ 4 207.9998 0.74
209.0128 C7H5N4O2S+ 3 209.0128 0.13
210.0036 C8H4NO6+ 3 210.0033 1.32
210.0204 C7H6N4O2S+ 3 210.0206 -0.85
211.0173 C8H7N2O3S+ 5 211.0172 0.38
211.0255 C12H5NO3+ 4 211.0264 -4.05
216.0215 C10H6N3OS+ 5 216.0226 -4.9
216.0462 C10H8N4S+ 3 216.0464 -0.87
217.0543 C10H9N4S+ 3 217.0542 0.35
218.0384 C10H8N3OS+ 4 218.0383 0.51
218.0481 C8H12NO4S+ 3 218.0482 -0.25
219.0464 C10H9N3OS+ 5 219.0461 1.26
222.0153 C9H8N3S2+ 3 222.0154 -0.43
225.9975 C7H6N4OS2+ 4 225.9978 -1.04
230.0494 C10H8N5S+ 2 230.0495 -0.4
231.0575 C10H9N5S+ 2 231.0573 0.66
231.9998 C10H6N3S2+ 4 231.9998 0.11
232.0412 C10H8N4OS+ 3 232.0413 -0.57
232.0652 C10H10N5S+ 2 232.0651 0.2
233.0495 C10H9N4OS+ 4 233.0492 1.29
234.9996 C10H7N2OS2+ 3 234.9994 0.55
237.0258 C9H9N4S2+ 5 237.0263 -2
243.0335 C11H7N4OS+ 3 243.0335 0.13
243.0574 C11H9N5S+ 3 243.0573 0.42
244.0416 C11H8N4OS+ 4 244.0413 0.89
244.0652 C11H10N5S+ 2 244.0651 0.44
245.049 C11H9N4OS+ 4 245.0492 -0.56
247.0104 C10H7N4S2+ 4 247.0107 -0.87
248.0185 C10H8N4S2+ 3 248.0185 -0.12
249.0263 C10H9N4S2+ 3 249.0263 -0.18
250.0101 C10H8N3OS2+ 4 250.0103 -1.08
260.0192 C12H6NO6+ 4 260.019 0.87
260.0599 C11H10N5OS+ 3 260.0601 -0.68
264.0369 C10H10N5S2+ 4 264.0372 -1.34
265.0211 C10H9N4OS2+ 4 265.0212 -0.3
276.0372 C11H10N5S2+ 4 276.0372 -0.16
277.0211 C10H5N4O6+ 4 277.0204 2.74
283.0496 C10H11N4O4S+ 7 283.0496 0.31
292.0318 C11H10N5OS2+ 4 292.0321 -1.19
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
53.0387 3042.7 5
59.0492 178762.9 329
59.9903 15043.1 27
60.9981 2120.8 3
65.0386 1293.2 2
68.0494 12759.7 23
68.9793 2102.8 3
69.0448 1949.9 3
71.9903 7234.8 13
72.998 2227.9 4
78.034 2423.8 4
80.0495 171846.1 317
81.0336 2895 5
81.0448 2170.2 4
81.0575 1364.9 2
85.0107 91730.9 169
86.006 3715 6
87.044 15737.5 29
90.0008 3224.8 5
93.0446 1697.3 3
93.0573 2192.6 4
95.0605 15460.2 28
96.0445 16317.8 30
97.0107 136518.2 251
98.0059 7369.1 13
99.0011 15949 29
99.0139 1835.9 3
99.985 3093.4 5
100.0216 2180.8 4
100.9929 3460.6 6
105.0447 20847.9 38
106.0288 16931.8 31
106.0526 15659.6 28
107.0367 6479.4 11
107.0604 105957.8 195
108.0445 7379.7 13
108.0683 61936.8 114
109.0761 6605.6 12
110.0059 8444.9 15
110.0348 1839.7 3
111.0138 31917.5 58
112.0216 357855.4 660
113.0168 2137.3 3
113.0295 9444.9 17
114.0121 26772 49
114.0371 13670.3 25
114.9961 5957.6 10
116.0277 24289.3 44
119.0607 2460.8 4
121.0398 7238.6 13
122.0058 16154.5 29
123.0554 7032.5 12
124.0216 81596.2 150
125.0043 98812.8 182
126.0121 331563.3 611
126.9959 1812.3 3
127.0198 12708.2 23
128.0278 6279.9 11
130.0322 5479.8 10
132.0226 14618 26
133.0395 2817.9 5
134.0474 8037.7 14
137.017 13087.8 24
138.0009 1880.3 3
138.0124 3052.2 5
138.0297 7517.3 13
139.0324 241131.6 445
140.0164 541269 999
141.048 209769.7 387
142.0071 418652.6 772
142.9735 5360.8 9
144.0227 127337 235
145.0066 4449.8 8
146.0706 1678.5 3
149.0168 2286.3 4
151.0327 16093.4 29
151.0501 15337.4 28
152.0154 44370.3 81
152.0403 2542.5 4
153.0229 29736.1 54
154.0069 20247.3 37
154.0308 2627.8 4
156.0114 8374.5 15
158.0271 23644.3 43
163.0325 10412.2 19
165.0118 18618 34
165.0353 2317.7 4
166.0195 2285.7 4
166.0307 7038.1 12
167.0273 539076 994
168.0113 10529.6 19
169.0178 9157.2 16
171.0335 1732.1 3
173.0822 2184.9 4
175.0327 2562.5 4
176.0279 12560.4 23
178.0433 8173.2 15
179.0021 3892.5 7
180.01 12793.9 23
181.0066 9620.5 17
181.0179 107756.9 198
182.002 53639.1 98
182.0256 48855.5 90
183.0335 13446 24
185.0378 13150.6 24
185.0824 3379.2 6
188.0279 8669.8 16
189.0356 7094.5 13
190.0195 9477.9 17
190.0433 12862.6 23
191.0274 28726.3 53
191.0357 1689.5 3
191.0394 1892.9 3
192.0225 1935.3 3
193.0176 8605.9 15
197.0126 216612.8 399
198.02 6970.3 12
200.0278 1570.7 2
201.9738 7591.7 14
203.0381 11998.4 22
204.0466 2937.3 5
205.0308 3447.2 6
205.0541 10522.4 19
207.0048 10142.8 18
207.9999 6578.1 12
209.0128 27530.3 50
210.0036 1860.7 3
210.0204 9929.5 18
211.0173 21619.6 39
211.0255 2359.1 4
216.0215 1820.1 3
216.0462 9337 17
217.0543 30757.9 56
218.0384 22071.5 40
218.0481 2678.9 4
219.0464 1827.9 3
222.0153 6799.9 12
225.9975 11706.6 21
230.0494 15396.3 28
231.0575 23320.5 43
231.9998 13134.1 24
232.0412 19198.7 35
232.0652 46929 86
233.0495 11100.3 20
234.9996 29953.2 55
237.0258 3341.9 6
243.0335 3003.6 5
243.0574 3614.7 6
244.0416 7093.9 13
244.0652 49748.7 91
245.049 53378.1 98
247.0104 11366.1 20
248.0185 11123.2 20
249.0263 75552.7 139
250.0101 25317.2 46
260.0192 2229.8 4
260.0599 14942 27
264.0369 8666.8 15
265.0211 3047.4 5
276.0372 7659.4 14
277.0211 56781 104
283.0496 2531.8 4
292.0318 2885.6 5
//
