ACCESSION: MSBNK-Eawag-EQ323806
RECORD_TITLE: Ceftazidime; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-004i-7900000000-548213f534e499ba783b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.57
53.0387 C4H5+ 1 53.0386 3.08
55.0292 C2H3N2+ 1 55.0291 2.46
56.0132 C2H2NO+ 1 56.0131 2.32
56.9795 C2HS+ 1 56.9793 1.98
57.9872 C2H2S+ 1 57.9872 0.47
59.0492 C3H7O+ 1 59.0491 1.5
59.9665 COS+ 1 59.9664 1.38
59.9903 CH2NS+ 1 59.9902 1.39
60.9981 CH3NS+ 1 60.9981 0.14
62.006 CH4NS+ 1 62.0059 1.35
65.0386 C5H5+ 1 65.0386 0.05
66.0213 C3H2N2+ 1 66.0212 1.37
66.0339 C4H4N+ 1 66.0338 0.98
66.0465 C5H6+ 1 66.0464 0.88
67.0292 C3H3N2+ 1 67.0291 1.13
67.0417 C4H5N+ 1 67.0417 1.33
68.0243 C2H2N3+ 1 68.0243 0.39
68.037 C3H4N2+ 1 68.0369 0.89
68.0495 C4H6N+ 1 68.0495 0.65
68.9794 C3HS+ 1 68.9793 0.47
69.0084 C2HN2O+ 1 69.0083 1.03
69.0336 C4H5O+ 1 69.0335 2.01
69.0448 C3H5N2+ 1 69.0447 0.51
69.9746 C2NS+ 1 69.9746 0.62
70.9824 C2HNS+ 1 70.9824 0.12
70.9951 C3H3S+ 1 70.995 0.74
71.9903 C2H2NS+ 1 71.9902 0.19
72.9981 C2H3NS+ 1 72.9981 0.39
74.0059 C2H4NS+ 1 74.0059 0.18
74.99 C2H3OS+ 1 74.9899 1.31
78.0339 C5H4N+ 1 78.0338 0.31
79.0416 C5H5N+ 1 79.0417 -0.39
80.0495 C5H6N+ 1 80.0495 0.55
81.0448 C4H5N2+ 1 81.0447 0.81
81.0573 C5H7N+ 1 81.0573 0.61
82.0289 C4H4NO+ 1 82.0287 1.46
82.0526 C4H6N2+ 1 82.0525 1.1
82.0655 C5H8N+ 1 82.0651 4.2
82.9824 C3HNS+ 1 82.9824 -0.02
82.9951 C4H3S+ 1 82.995 0.99
83.9903 C3H2NS+ 1 83.9902 0.4
84.0028 C4H4S+ 1 84.0028 0.21
85.0107 C4H5S+ 1 85.0106 0.5
85.9695 C2NOS+ 1 85.9695 0.34
86.006 C3H4NS+ 1 86.0059 1.09
87.0011 C2H3N2S+ 1 87.0011 -0.18
87.0442 C4H7O2+ 1 87.0441 1.43
90.0009 C2H4NOS+ 1 90.0008 0.88
90.0339 C6H4N+ 1 90.0338 0.38
93.0448 C5H5N2+ 1 93.0447 0.81
93.0574 C6H7N+ 1 93.0573 1.18
94.04 C4H4N3+ 1 94.04 -0.04
94.0524 C5H6N2+ 1 94.0525 -1.06
94.995 C5H3S+ 1 94.995 0.13
95.0604 C5H7N2+ 1 95.0604 -0.05
95.9902 C4H2NS+ 1 95.9902 -0.07
96.0444 C5H6NO+ 1 96.0444 0.41
97.0107 C5H5S+ 1 97.0106 0.54
97.9934 C3H2N2S+ 1 97.9933 0.71
98.0059 C4H4NS+ 1 98.0059 0.34
98.9774 C3HNOS+ 1 98.9773 0.85
99.0012 C3H3N2S+ 1 99.0011 0.55
99.9852 C3H2NOS+ 1 99.9852 0.69
100.0091 C3H4N2S+ 1 100.009 0.79
100.0216 C4H6NS+ 1 100.0215 0.93
100.9931 C3H3NOS+ 1 100.993 0.73
101.0171 C3H5N2S+ 1 101.0168 2.82
104.0495 C7H6N+ 1 104.0495 0.14
105.0448 C6H5N2+ 1 105.0447 0.72
106.0288 C6H4NO+ 1 106.0287 0.56
106.0526 C6H6N2+ 1 106.0525 0.38
107.0604 C6H7N2+ 1 107.0604 0.42
108.0683 C6H8N2+ 1 108.0682 0.65
108.9856 C4HN2S+ 1 108.9855 1.14
109.0108 C6H5S+ 1 109.0106 0.94
109.076 C6H9N2+ 1 109.076 -0.41
110.006 C5H4NS+ 1 110.0059 1.21
110.0348 C4H4N3O+ 1 110.0349 -0.44
111.0012 C4H3N2S+ 1 111.0011 0.22
111.0136 C5H5NS+ 1 111.0137 -0.73
111.0317 C5H5NO2+ 1 111.0315 1.89
112.009 C4H4N2S+ 1 112.009 0.53
112.0216 C5H6NS+ 1 112.0215 0.57
112.0394 C5H6NO2+ 1 112.0393 0.49
114.012 C3H4N3S+ 1 114.012 -0.48
114.0373 C5H8NS+ 1 114.0372 0.82
114.9962 C3H3N2OS+ 1 114.9961 1.13
117.0119 C3H5N2OS+ 1 117.0117 1.45
119.0605 C7H7N2+ 1 119.0604 1.22
121.0397 C6H5N2O+ 1 121.0396 0.25
122.0059 C6H4NS+ 1 122.0059 0.27
123.0135 C6H5NS+ 1 123.0137 -1.96
124.0091 C5H4N2S+ 1 124.009 1.12
124.0216 C6H6NS+ 1 124.0215 0.67
125.0043 C4H3N3S+ 1 125.0042 0.48
126.0121 C4H4N3S+ 1 126.012 0.36
126.9961 C4H3N2OS+ 1 126.9961 0.08
127.02 C4H5N3S+ 1 127.0199 1.03
131.0605 C8H7N2+ 2 131.0604 1.11
132.0559 C7H6N3+ 2 132.0556 1.79
133.0066 C3H5N2O2S+ 1 133.0066 -0.11
134.0476 C7H6N2O+ 2 134.0475 1.31
134.0712 C7H8N3+ 1 134.0713 -0.18
136.0214 C7H6NS+ 1 136.0215 -0.93
137.0169 C6H5N2S+ 2 137.0168 0.76
138.0122 C5H4N3S+ 1 138.012 1.2
139.0198 C5H5N3S+ 1 139.0199 -0.28
139.0322 C6H7N2S+ 1 139.0324 -1.48
140.0165 C6H6NOS+ 1 140.0165 0.35
141.0481 C6H9N2S+ 1 141.0481 -0.04
142.0071 C4H4N3OS+ 1 142.007 0.99
142.9735 C4H3N2S2+ 1 142.9732 1.63
144.0226 C4H6N3OS+ 1 144.0226 -0.13
144.0558 C8H6N3+ 2 144.0556 0.95
146.0714 C8H8N3+ 2 146.0713 0.59
148.0095 CH10NO3S2+ 3 148.0097 -1.36
149.0168 C7H5N2S+ 2 149.0168 0.1
150.0121 C6H4N3S+ 2 150.012 0.7
150.0249 C7H6N2S+ 2 150.0246 1.8
151.0326 C7H7N2S+ 2 151.0324 1.29
151.9913 C5H2N3OS+ 1 151.9913 0.2
152.0156 C5H4N4S+ 1 152.0151 3.1
153.0229 C5H5N4S+ 1 153.0229 -0.28
154.0071 C5H4N3OS+ 1 154.007 0.91
154.0307 C5H6N4S+ 1 154.0308 -0.64
156.0556 C9H6N3+ 3 156.0556 -0.02
157.0635 C9H7N3+ 3 157.0634 0.33
161.0165 C8H5N2S+ 2 161.0168 -1.53
162.0246 C8H6N2S+ 3 162.0246 -0.07
163.0326 C8H7N2S+ 3 163.0324 0.95
167.0148 C6H5N3OS+ 2 167.0148 -0.14
167.0278 C7H7N2OS+ 3 167.0274 2.81
171.0664 C9H7N4+ 3 171.0665 -0.78
173.082 C9H9N4+ 2 173.0822 -1.29
174.0247 C9H6N2S+ 3 174.0246 0.51
175.0325 C9H7N2S+ 3 175.0324 0.14
176.0279 C8H6N3S+ 3 176.0277 0.88
178.0437 C8H8N3S+ 3 178.0433 1.88
182.0019 C6H4N3O2S+ 3 182.0019 0.03
182.0255 C6H6N4OS+ 2 182.0257 -1.12
184.0743 C10H8N4+ 3 184.0743 -0.37
188.0282 C9H6N3S+ 4 188.0277 2.48
189.0352 C9H7N3S+ 2 189.0355 -1.53
190.0197 C9H6N2OS+ 3 190.0195 0.71
190.0434 C9H8N3S+ 3 190.0433 0.13
191.0275 C9H7N2OS+ 3 191.0274 0.68
203.0378 CH11N6O2S2+ 4 203.0379 -0.9
204.9887 C9H5N2S2+ 2 204.9889 -0.81
205.0544 C9H9N4S+ 3 205.0542 0.66
215.0385 C10H7N4S+ 3 215.0386 -0.34
217.0542 C10H9N4S+ 3 217.0542 -0.34
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
50.0152 1326.9 3
53.0387 18517.7 42
55.0292 14372.9 33
56.0132 8660.2 19
56.9795 2318.9 5
57.9872 4306.1 9
59.0492 134681.1 310
59.9665 7934.6 18
59.9903 101385.6 233
60.9981 1198.5 2
62.006 3449.6 7
65.0386 6729.7 15
66.0213 2720.6 6
66.0339 12622.8 29
66.0465 1809.5 4
67.0292 2158 4
67.0417 8444.8 19
68.0243 29554.1 68
68.037 8317.3 19
68.0495 56371 129
68.9794 16199 37
69.0084 2113.3 4
69.0336 1473.3 3
69.0448 6971.8 16
69.9746 8715.6 20
70.9824 14597 33
70.9951 9824.4 22
71.9903 49289.8 113
72.9981 29302.8 67
74.0059 8084.4 18
74.99 3209.2 7
78.0339 26576.6 61
79.0416 1829.8 4
80.0495 174085.3 401
81.0448 7401.7 17
81.0573 6265.5 14
82.0289 1795.7 4
82.0526 17666.6 40
82.0655 1333.8 3
82.9824 23149.6 53
82.9951 6238.5 14
83.9903 42628.3 98
84.0028 9338 21
85.0107 165818.4 382
85.9695 3312 7
86.006 5787.7 13
87.0011 12567.6 28
87.0442 2817.8 6
90.0009 5699 13
90.0339 1507.5 3
93.0448 21546.2 49
93.0574 1592.5 3
94.04 2728.3 6
94.0524 2175.6 5
94.995 5782 13
95.0604 23577.8 54
95.9902 1960.3 4
96.0444 28202 65
97.0107 121780.1 280
97.9934 56115.3 129
98.0059 8679.5 20
98.9774 10009.5 23
99.0012 55464.1 127
99.9852 12738.6 29
100.0091 3291 7
100.0216 3329.2 7
100.9931 2910.8 6
101.0171 1558.7 3
104.0495 3111.3 7
105.0448 22589.6 52
106.0288 8374.7 19
106.0526 30919.3 71
107.0604 64202.8 148
108.0683 81785.1 188
108.9856 2258.9 5
109.0108 2129 4
109.076 1717.9 3
110.006 15522.9 35
110.0348 1417.7 3
111.0012 3022 6
111.0136 1419.2 3
111.0317 2555.4 5
112.009 18939.4 43
112.0216 117337.5 270
112.0394 8348 19
114.012 1824 4
114.0373 1464.3 3
114.9962 2772.2 6
117.0119 6843.5 15
119.0605 10913 25
121.0397 2178.3 5
122.0059 21625.7 49
123.0135 2836.1 6
124.0091 8397.8 19
124.0216 14061.3 32
125.0043 433212.1 999
126.0121 236242.1 544
126.9961 6009 13
127.02 6138.5 14
131.0605 1637.4 3
132.0559 1378.4 3
133.0066 2932.6 6
134.0476 1747.9 4
134.0712 2640.6 6
136.0214 5601.4 12
137.0169 7467.4 17
138.0122 3113.4 7
139.0198 100519.8 231
139.0322 19143.3 44
140.0165 12875.2 29
141.0481 6396.7 14
142.0071 114914.8 264
142.9735 1525.7 3
144.0226 13491.5 31
144.0558 8320.3 19
146.0714 2656.7 6
148.0095 1658.1 3
149.0168 8002.4 18
150.0121 2283.4 5
150.0249 1615.7 3
151.0326 1892.2 4
151.9913 1478.4 3
152.0156 2518.3 5
153.0229 23064.4 53
154.0071 13034.7 30
154.0307 2047.8 4
156.0556 1820 4
157.0635 3945.1 9
161.0165 11095.9 25
162.0246 7636.4 17
163.0326 12413.5 28
167.0148 1540.2 3
167.0278 1765.5 4
171.0664 3452.7 7
173.082 1750.4 4
174.0247 7111.1 16
175.0325 7403 17
176.0279 11143.1 25
178.0437 2907.9 6
182.0019 29285.9 67
182.0255 3260.3 7
184.0743 2099.5 4
188.0282 6589.2 15
189.0352 3358.7 7
190.0197 3233.6 7
190.0434 6218.4 14
191.0275 2986.5 6
203.0378 1813.1 4
204.9887 1532.1 3
205.0544 2812.5 6
215.0385 1754.4 4
217.0542 2348.5 5
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