ACCESSION: MSBNK-Eawag-EQ323805
RECORD_TITLE: Ceftazidime; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-004i-5900000000-e92b85ec9fabd9a4c1fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 4.17
53.0387 C4H5+ 1 53.0386 2.33
55.0292 C2H3N2+ 1 55.0291 2.28
56.0132 C2H2NO+ 1 56.0131 1.25
57.9872 C2H2S+ 1 57.9872 1.16
59.0492 C3H7O+ 1 59.0491 1.5
59.9903 CH2NS+ 1 59.9902 1.39
62.0061 CH4NS+ 1 62.0059 2.64
65.0386 C5H5+ 1 65.0386 0.98
66.0339 C4H4N+ 1 66.0338 0.82
67.0291 C3H3N2+ 1 67.0291 0.98
67.0417 C4H5N+ 1 67.0417 0.89
68.0244 C2H2N3+ 1 68.0243 0.83
68.0495 C4H6N+ 1 68.0495 0.36
68.9794 C3HS+ 1 68.9793 0.62
69.0084 C2HN2O+ 1 69.0083 0.3
69.0336 C4H5O+ 1 69.0335 1.58
69.0448 C3H5N2+ 1 69.0447 0.66
70.9825 C2HNS+ 1 70.9824 0.54
70.995 C3H3S+ 1 70.995 -0.11
71.9903 C2H2NS+ 1 71.9902 0.19
72.9981 C2H3NS+ 1 72.9981 0.53
73.0107 C3H5S+ 1 73.0106 0.44
74.006 C2H4NS+ 1 74.0059 1.53
74.99 C2H3OS+ 1 74.9899 0.64
78.0339 C5H4N+ 1 78.0338 0.57
80.0495 C5H6N+ 1 80.0495 0.68
81.0336 C5H5O+ 1 81.0335 1.59
81.0448 C4H5N2+ 1 81.0447 0.81
81.0573 C5H7N+ 1 81.0573 0.24
82.0288 C4H4NO+ 1 82.0287 0.36
82.0526 C4H6N2+ 1 82.0525 0.13
82.0652 C5H8N+ 1 82.0651 0.91
82.9824 C3HNS+ 1 82.9824 -0.02
82.995 C4H3S+ 1 82.995 0.39
83.9904 C3H2NS+ 1 83.9902 1.35
84.0029 C4H4S+ 1 84.0028 0.56
84.0445 C4H6NO+ 1 84.0444 1.31
85.0107 C4H5S+ 1 85.0106 0.5
85.9695 C2NOS+ 1 85.9695 0.1
86.0059 C3H4NS+ 1 86.0059 0.51
87.0012 C2H3N2S+ 1 87.0011 0.51
87.0441 C4H7O2+ 1 87.0441 0.28
90.0009 C2H4NOS+ 1 90.0008 1.32
90.0339 C6H4N+ 1 90.0338 0.94
91.0415 C6H5N+ 1 91.0417 -1.65
93.0446 C5H5N2+ 1 93.0447 -1.02
93.0574 C6H7N+ 1 93.0573 1.07
94.0401 C4H4N3+ 1 94.04 1.03
94.0525 C5H6N2+ 1 94.0525 0
94.9951 C5H3S+ 1 94.995 0.55
95.0604 C5H7N2+ 1 95.0604 0.69
96.0444 C5H6NO+ 1 96.0444 0.52
97.0107 C5H5S+ 1 97.0106 0.64
97.9934 C3H2N2S+ 1 97.9933 0.4
98.0059 C4H4NS+ 1 98.0059 0.14
98.0185 C5H6S+ 1 98.0185 0.59
98.9774 C3HNOS+ 1 98.9773 0.75
99.0012 C3H3N2S+ 1 99.0011 0.85
99.9852 C3H2NOS+ 1 99.9852 0.79
100.0091 C3H4N2S+ 1 100.009 1.59
100.0217 C4H6NS+ 1 100.0215 1.13
100.9931 C3H3NOS+ 1 100.993 0.83
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 1.19
106.0287 C6H4NO+ 1 106.0287 -0.38
106.0526 C6H6N2+ 1 106.0525 0.66
107.0366 C6H5NO+ 1 107.0366 0.61
107.0605 C6H7N2+ 1 107.0604 0.98
108.0683 C6H8N2+ 1 108.0682 0.84
108.9855 C4HN2S+ 1 108.9855 0.41
109.0761 C6H9N2+ 1 109.076 0.69
110.006 C5H4NS+ 1 110.0059 1.12
110.035 C4H4N3O+ 1 110.0349 1.38
111.0012 C4H3N2S+ 1 111.0011 0.49
111.0137 C5H5NS+ 1 111.0137 0.17
111.0315 C5H5NO2+ 1 111.0315 0.45
112.0216 C5H6NS+ 1 112.0215 0.57
112.0393 C5H6NO2+ 1 112.0393 0.22
113.0295 C5H7NS+ 1 113.0294 0.87
114.0122 C3H4N3S+ 1 114.012 1.45
114.0373 C5H8NS+ 1 114.0372 0.73
114.9962 C3H3N2OS+ 1 114.9961 1.3
116.0276 C3H6N3S+ 1 116.0277 -0.56
117.012 C3H5N2OS+ 1 117.0117 2.39
119.0606 C7H7N2+ 1 119.0604 1.64
120.0559 C6H6N3+ 2 120.0556 2.22
121.0398 C6H5N2O+ 1 121.0396 1.41
122.006 C6H4NS+ 2 122.0059 0.93
123.0137 C6H5NS+ 1 123.0137 0.15
124.0091 C5H4N2S+ 1 124.009 1.12
124.0216 C6H6NS+ 1 124.0215 0.83
125.0043 C4H3N3S+ 1 125.0042 0.56
126.0121 C4H4N3S+ 1 126.012 0.36
127.0199 C4H5N3S+ 1 127.0199 0.55
128.0278 C4H6N3S+ 1 128.0277 0.75
132.0227 C3H6N3OS+ 1 132.0226 0.76
132.0556 C7H6N3+ 1 132.0556 0.12
133.0066 C3H5N2O2S+ 2 133.0066 0.11
133.0399 C7H5N2O+ 2 133.0396 2.04
134.0476 C7H6N2O+ 2 134.0475 1.24
134.0712 C7H8N3+ 1 134.0713 -0.25
136.0218 C7H6NS+ 2 136.0215 1.57
137.0169 C6H5N2S+ 2 137.0168 1.05
138.0008 C6H4NOS+ 2 138.0008 0.14
138.0122 C5H4N3S+ 1 138.012 0.91
139.0198 C5H5N3S+ 1 139.0199 -0.14
139.0324 C6H7N2S+ 1 139.0324 -0.47
140.0164 C6H6NOS+ 1 140.0165 -0.37
141.0481 C6H9N2S+ 1 141.0481 0.24
142.0071 C4H4N3OS+ 1 142.007 1.06
142.9734 C4H3N2S2+ 1 142.9732 1.07
144.0228 C4H6N3OS+ 1 144.0226 1.32
144.0558 C8H6N3+ 2 144.0556 1.22
145.0067 C4H5N2O2S+ 2 145.0066 0.79
148.0095 CH10NO3S2+ 3 148.0097 -1.36
149.017 C7H5N2S+ 2 149.0168 1.3
150.0119 C6H4N3S+ 1 150.012 -0.9
150.0246 C7H6N2S+ 1 150.0246 -0.47
151.0323 C7H7N2S+ 1 151.0324 -0.9
151.0505 C7H7N2O2+ 1 151.0502 1.63
151.9915 C5H2N3OS+ 1 151.9913 1.26
152.0155 C5H4N4S+ 1 152.0151 2.64
152.028 C6H6N3S+ 2 152.0277 1.81
153.023 C5H5N4S+ 1 153.0229 0.24
154.007 C5H4N3OS+ 1 154.007 0.01
154.0308 C5H6N4S+ 1 154.0308 0.07
156.0112 C6H6NO2S+ 1 156.0114 -1
156.0557 C9H6N3+ 3 156.0556 0.55
157.0637 C9H7N3+ 2 157.0634 1.35
158.0711 C9H8N3+ 2 158.0713 -0.97
159.0665 C8H7N4+ 3 159.0665 -0.27
161.017 C8H5N2S+ 2 161.0168 0.96
162.0247 C8H6N2S+ 3 162.0246 0.24
163.0323 C8H7N2S+ 2 163.0324 -0.83
166.0308 C6H6N4S+ 2 166.0308 0.13
167.0148 C6H5N3OS+ 2 167.0148 0.27
167.0273 C7H7N2OS+ 2 167.0274 -0.48
168.0111 C7H6NO2S+ 1 168.0114 -1.52
171.0665 C9H7N4+ 3 171.0665 -0.02
173.0821 C9H9N4+ 3 173.0822 -0.3
174.025 C9H6N2S+ 3 174.0246 2.18
175.0326 C9H7N2S+ 3 175.0324 0.82
176.0275 C8H6N3S+ 3 176.0277 -0.94
178.0434 C8H8N3S+ 3 178.0433 0.37
179.0021 C6H3N4OS+ 2 179.0022 -0.38
181.018 C6H5N4OS+ 2 181.0179 0.95
182.002 C6H4N3O2S+ 3 182.0019 0.47
182.0256 C6H6N4OS+ 2 182.0257 -0.29
186.0902 C10H10N4+ 3 186.09 1.3
188.028 C9H6N3S+ 3 188.0277 1.57
189.0356 C9H7N3S+ 3 189.0355 0.32
190.0193 C9H6N2OS+ 3 190.0195 -1.08
190.0434 C9H8N3S+ 3 190.0433 0.19
191.0274 C9H7N2OS+ 3 191.0274 0.47
191.039 C2H13N3O3S2+ 3 191.0393 -1.44
193.0177 C7H5N4OS+ 2 193.0179 -1.08
195.0044 C8H7N2S2+ 2 195.0045 -0.34
197.0126 C6H5N4O2S+ 3 197.0128 -0.98
199.0618 C10H7N4O+ 4 199.0614 1.97
203.0273 C4H13NO4S2+ 3 203.0281 -3.85
203.0384 C9H7N4S+ 3 203.0386 -1
204.0464 C9H8N4S+ 3 204.0464 -0.29
204.989 C9H5N2S2+ 2 204.9889 0.6
205.0309 C3H13N2O4S2+ 4 205.0311 -1.2
205.0544 C9H9N4S+ 3 205.0542 0.71
207.0044 C9H7N2S2+ 2 207.0045 -0.47
215.0386 C10H7N4S+ 3 215.0386 0.12
216.0232 C10H6N3OS+ 4 216.0226 2.92
216.0462 C10H8N4S+ 3 216.0464 -1.06
217.0543 C10H9N4S+ 3 217.0542 0.44
222.015 C9H8N3S2+ 4 222.0154 -1.87
230.0494 C10H8N5S+ 2 230.0495 -0.36
232.0418 C4H14N3O4S2+ 4 232.042 -1.14
232.0652 C10H10N5S+ 2 232.0651 0.07
245.0493 C11H9N4OS+ 3 245.0492 0.41
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
50.0153 1819.5 4
53.0387 13047.4 31
55.0292 11381.5 27
56.0132 1978.5 4
57.9872 1482.3 3
59.0492 122805.6 299
59.9903 57600.2 140
62.0061 1642.3 4
65.0386 7405.2 18
66.0339 8612.5 21
67.0291 6195.3 15
67.0417 3427 8
68.0244 16710.3 40
68.0495 53882.1 131
68.9794 7270.6 17
69.0084 1764.6 4
69.0336 2004.1 4
69.0448 2541.8 6
70.9825 2992 7
70.995 8432.6 20
71.9903 38173.8 93
72.9981 20483.4 50
73.0107 2418.7 5
74.006 5487.5 13
74.99 3006.1 7
78.0339 20871.9 50
80.0495 189103 461
81.0336 1439.7 3
81.0448 5599.6 13
81.0573 5743.1 14
82.0288 1879.2 4
82.0526 9649.5 23
82.0652 1463 3
82.9824 8202.7 20
82.995 1957.9 4
83.9904 15538.8 37
84.0029 3242.9 7
84.0445 2931.2 7
85.0107 200208.3 488
85.9695 2337.4 5
86.0059 6609.4 16
87.0012 6455.9 15
87.0441 11063.3 27
90.0009 6221.5 15
90.0339 2362.8 5
91.0415 1569.2 3
93.0446 22619.3 55
93.0574 2026.8 4
94.0401 1786.3 4
94.0525 3135.7 7
94.9951 4218.8 10
95.0604 27105.3 66
96.0444 24495.9 59
97.0107 172484.3 421
97.9934 22725.6 55
98.0059 13593.9 33
98.0185 3324.1 8
98.9774 8499.1 20
99.0012 40220.4 98
99.9852 10639.6 25
100.0091 5949.6 14
100.0217 3142.9 7
100.9931 9920.1 24
104.0495 1542.2 3
105.0448 20851.5 50
106.0287 18823.7 45
106.0526 43326.6 105
107.0366 10542 25
107.0605 61417.4 149
108.0683 98572.1 240
108.9855 1892.2 4
109.0761 2107.4 5
110.006 13708.7 33
110.035 5955.5 14
111.0012 2737.6 6
111.0137 10202.2 24
111.0315 2108.4 5
112.0216 233349.2 569
112.0393 13258.2 32
113.0295 3216 7
114.0122 8316.7 20
114.0373 3569.3 8
114.9962 9542.7 23
116.0276 5870.1 14
117.012 3448.3 8
119.0606 8383 20
120.0559 1891.1 4
121.0398 7165.7 17
122.006 33417.1 81
123.0137 3414.1 8
124.0091 7580.8 18
124.0216 23810.1 58
125.0043 409158.1 999
126.0121 280028 683
127.0199 8522.9 20
128.0278 1516.3 3
132.0227 6688.3 16
132.0556 2107.7 5
133.0066 2192.6 5
133.0399 1817.8 4
134.0476 3336.1 8
134.0712 2174.5 5
136.0218 7528.3 18
137.0169 9268.4 22
138.0008 1977.1 4
138.0122 2840.2 6
139.0198 80692.7 197
139.0324 52995.4 129
140.0164 64320.4 157
141.0481 23452.3 57
142.0071 210412 513
142.9734 2811.3 6
144.0228 33023.6 80
144.0558 6469.5 15
145.0067 1714.5 4
148.0095 1728.2 4
149.017 5573.4 13
150.0119 1593.4 3
150.0246 1553.6 3
151.0323 2025.3 4
151.0505 3340.2 8
151.9915 2315.1 5
152.0155 12173.6 29
152.028 1828.1 4
153.023 44298.6 108
154.007 27116.4 66
154.0308 3139.7 7
156.0112 3410.8 8
156.0557 2704.2 6
157.0637 2893 7
158.0711 2524.3 6
159.0665 1737.4 4
161.017 3423.6 8
162.0247 6576.3 16
163.0323 12609.8 30
166.0308 1879.8 4
167.0148 3368.4 8
167.0273 17365.9 42
168.0111 1859.7 4
171.0665 2905.3 7
173.0821 2239.2 5
174.025 6536.8 15
175.0326 7560.7 18
176.0275 13400.7 32
178.0434 2071.8 5
179.0021 2112.8 5
181.018 3430 8
182.002 87390.2 213
182.0256 11668.4 28
186.0902 2938 7
188.028 8271.5 20
189.0356 11053.5 26
190.0193 11656.3 28
190.0434 10230.4 24
191.0274 11572.6 28
191.039 1453.5 3
193.0177 2483.3 6
195.0044 2195.4 5
197.0126 6641.8 16
199.0618 1646.8 4
203.0273 3471.3 8
203.0384 7573.1 18
204.0464 3468.4 8
204.989 1882.2 4
205.0309 3413.9 8
205.0544 15499.2 37
207.0044 7144 17
215.0386 5963.8 14
216.0232 1990.6 4
216.0462 1628.2 3
217.0543 15237.8 37
222.015 2310.5 5
230.0494 2602.4 6
232.0418 1458.7 3
232.0652 2157.3 5
245.0493 3006.4 7
//
