ACCESSION: MSBNK-Eawag-EQ366304
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 60; 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$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: splash10-06z9-4900000000-b5a3c02a20fb8f66e201
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.03
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 0.86
53.0386 C4H5+ 1 53.0386 0.82
54.0338 C3H4N+ 1 54.0338 0.08
55.0291 C2H3N2+ 1 55.0291 1.01
56.0495 C3H6N+ 1 56.0495 0.61
57.0448 C2H5N2+ 1 57.0447 1.15
57.9746 CNS+ 1 57.9746 0.23
57.9872 C2H2S+ 1 57.9872 -0.22
58.0288 C2H4NO+ 1 58.0287 0.17
58.995 C2H3S+ 1 58.995 0.89
59.9665 COS+ 1 59.9664 1.55
59.9903 CH2NS+ 1 59.9902 0.39
62.0059 CH4NS+ 1 62.0059 0.86
65.0386 C5H5+ 1 65.0386 0.51
66.0339 C4H4N+ 1 66.0338 0.67
67.0291 C3H3N2+ 1 67.0291 0.53
67.0417 C4H5N+ 1 67.0417 0.74
67.0543 C5H7+ 1 67.0542 0.8
68.0495 C4H6N+ 1 68.0495 0.8
68.9794 C3HS+ 1 68.9793 0.18
69.0448 C3H5N2+ 1 69.0447 0.51
69.9746 C2NS+ 1 69.9746 0.05
70.0288 C3H4NO+ 1 70.0287 0.71
70.0401 C2H4N3+ 1 70.04 1.38
70.0652 C4H8N+ 1 70.0651 0.35
70.995 C3H3S+ 1 70.995 0.46
71.0353 CH3N4+ 1 71.0352 0.81
71.9903 C2H2NS+ 1 71.9902 0.6
72.0557 C2H6N3+ 1 72.0556 0.5
72.9981 C2H3NS+ 1 72.9981 0.39
73.0107 C3H5S+ 1 73.0106 0.72
74.0059 C2H4NS+ 1 74.0059 0.32
75.0138 C2H5NS+ 1 75.0137 0.51
78.0339 C5H4N+ 1 78.0338 0.7
79.029 C4H3N2+ 1 79.0291 -0.44
79.0417 C5H5N+ 1 79.0417 0.88
80.0495 C5H6N+ 1 80.0495 0.3
81.0448 C4H5N2+ 1 81.0447 0.93
81.0573 C5H7N+ 1 81.0573 0.61
82.0288 C4H4NO+ 1 82.0287 0.85
82.04 C3H4N3+ 1 82.04 0.81
82.0526 C4H6N2+ 1 82.0525 0.49
82.0652 C5H8N+ 1 82.0651 0.91
82.995 C4H3S+ 1 82.995 0.39
83.024 C3H3N2O+ 1 83.024 0.01
83.0478 C3H5N3+ 1 83.0478 0.62
83.0605 C4H7N2+ 1 83.0604 0.91
83.9903 C3H2NS+ 1 83.9902 0.64
84.0029 C4H4S+ 1 84.0028 0.8
84.0319 C3H4N2O+ 1 84.0318 0.9
84.0445 C4H6NO+ 1 84.0444 0.95
84.0557 C3H6N3+ 1 84.0556 0.91
84.9744 C3HOS+ 1 84.9743 1.62
85.0107 C4H5S+ 1 85.0106 0.73
85.0397 C3H5N2O+ 1 85.0396 0.83
86.0059 C3H4NS+ 1 86.0059 0.51
87.0139 C3H5NS+ 1 87.0137 1.82
87.0263 C4H7S+ 1 87.0263 0.49
89.0169 C2H5N2S+ 1 89.0168 1.62
90.034 C6H4N+ 1 90.0338 1.38
91.0417 C6H5N+ 1 91.0417 0.87
91.9624 CH2NS2+ 1 91.9623 0.57
92.0496 C6H6N+ 1 92.0495 1.24
93.0448 C5H5N2+ 1 93.0447 1.13
93.0574 C6H7N+ 1 93.0573 0.96
94.0401 C4H4N3+ 1 94.04 0.92
94.0528 C5H6N2+ 1 94.0525 2.77
94.0653 C6H8N+ 1 94.0651 1.32
94.9953 C5H3S+ 1 94.995 2.87
95.0241 C4H3N2O+ 1 95.024 0.96
95.0605 C5H7N2+ 1 95.0604 1
96.0445 C5H6NO+ 1 96.0444 0.93
96.0557 C4H6N3+ 1 96.0556 0.8
97.0108 C5H5S+ 1 97.0106 1.16
97.0398 C4H5N2O+ 1 97.0396 1.24
97.9934 C3H2N2S+ 1 97.9933 0.51
98.0059 C4H4NS+ 1 98.0059 0.44
98.0185 C5H6S+ 1 98.0185 0.48
98.0238 C4H4NO2+ 1 98.0237 1.07
98.035 C3H4N3O+ 1 98.0349 0.94
98.0476 C4H6N2O+ 1 98.0475 1.18
99.0012 C3H3N2S+ 1 99.0011 0.95
99.0138 C4H5NS+ 1 99.0137 0.69
99.0263 C5H7S+ 1 99.0263 0.43
100.009 C3H4N2S+ 1 100.009 0.39
100.0216 C4H6NS+ 1 100.0215 0.63
100.0506 C3H6N3O+ 1 100.0505 0.62
101.0057 C4H5OS+ 1 101.0056 1.36
101.0169 C3H5N2S+ 1 101.0168 1.03
102.0008 C3H4NOS+ 1 102.0008 0.38
102.0248 C3H6N2S+ 1 102.0246 1.46
102.0373 C4H8NS+ 1 102.0372 1.31
105.0448 C6H5N2+ 1 105.0447 1
106.0288 C6H4NO+ 1 106.0287 0.85
106.0526 C6H6N2+ 1 106.0525 0.76
107.0605 C6H7N2+ 1 107.0604 0.8
108.0558 C5H6N3+ 1 108.0556 1.54
108.0683 C6H8N2+ 1 108.0682 0.65
109.0108 C6H5S+ 1 109.0106 1.21
109.0762 C6H9N2+ 1 109.076 1.33
110.0059 C5H4NS+ 1 110.0059 0.49
110.035 C4H4N3O+ 1 110.0349 1.11
110.0602 C6H8NO+ 1 110.06 1.36
110.0713 C5H8N3+ 1 110.0713 0.51
110.9901 C5H3OS+ 1 110.9899 1.87
111.0012 C4H3N2S+ 1 111.0011 0.49
111.0138 C5H5NS+ 1 111.0137 0.89
111.0265 C6H7S+ 1 111.0263 1.64
111.0429 C4H5N3O+ 1 111.0427 1.32
111.0554 C5H7N2O+ 1 111.0553 1
111.0665 C4H7N4+ 1 111.0665 -0.11
112.0216 C5H6NS+ 1 112.0215 0.74
112.0394 C5H6NO2+ 1 112.0393 0.76
112.0504 C4H6N3O+ 1 112.0505 -0.79
113.0056 C5H5OS+ 1 113.0056 0.42
113.0169 C4H5N2S+ 1 113.0168 0.75
113.0294 C5H7NS+ 1 113.0294 0.52
114.0014 C4H4NOS+ 1 114.0008 4.81
114.0247 C4H6N2S+ 1 114.0246 0.7
114.0374 C5H8NS+ 1 114.0372 1.87
117.0448 C7H5N2+ 2 117.0447 1.07
118.0526 C7H6N2+ 1 118.0525 0.68
119.0605 C7H7N2+ 1 119.0604 1.3
120.0559 H12N2O3S+ 2 120.0563 -3.54
120.0683 C7H8N2+ 1 120.0682 1.25
121.0399 C6H5N2O+ 1 121.0396 1.91
121.0638 C6H7N3+ 2 121.0634 2.82
121.0762 C7H9N2+ 1 121.076 1.28
122.006 C6H4NS+ 2 122.0059 0.77
122.0715 C6H8N3+ 1 122.0713 2.1
123.0138 C6H5NS+ 2 123.0137 0.64
123.0555 C6H7N2O+ 1 123.0553 1.55
124.0217 C6H6NS+ 1 124.0215 1.4
124.0394 C6H6NO2+ 1 124.0393 0.44
124.0507 C5H6N3O+ 1 124.0505 0.98
125.0058 C6H5OS+ 1 125.0056 2.22
125.0169 C5H5N2S+ 1 125.0168 0.92
125.0295 C6H7NS+ 1 125.0294 0.95
126.0009 C5H4NOS+ 1 126.0008 0.71
126.0122 C4H4N3S+ 1 126.012 1.47
126.0248 C5H6N2S+ 1 126.0246 1.42
126.0373 C6H8NS+ 1 126.0372 0.98
126.9961 C4H3N2OS+ 1 126.9961 0.63
127.02 C4H5N3S+ 1 127.0199 0.79
127.0326 C5H7N2S+ 1 127.0324 0.82
128.0168 C5H6NOS+ 1 128.0165 2.96
128.0278 C4H6N3S+ 1 128.0277 0.75
129.0006 C5H5O2S+ 1 129.0005 1.11
129.0119 C4H5N2OS+ 1 129.0117 1.47
129.0356 C4H7N3S+ 1 129.0355 0.93
130.0197 C4H6N2OS+ 1 130.0195 1.5
132.0558 C7H6N3+ 2 132.0556 1.11
132.989 C3H5N2S2+ 1 132.9889 1
133.0636 C7H7N3+ 2 133.0634 1.14
134.0061 C7H4NS+ 2 134.0059 1.44
134.0475 C7H6N2O+ 2 134.0475 0.42
134.0714 C7H8N3+ 2 134.0713 0.72
135.0553 C7H7N2O+ 1 135.0553 -0.07
135.0792 C7H9N3+ 2 135.0791 0.9
136.0217 CH12O3S2+ 2 136.0222 -3.81
136.0394 C7H6NO2+ 2 136.0393 0.41
136.0507 C6H6N3O+ 2 136.0505 1.41
136.0871 C7H10N3+ 1 136.0869 1.22
137.0169 C6H5N2S+ 2 137.0168 1.05
137.0345 C6H5N2O2+ 1 137.0346 -0.32
138.0122 C5H4N3S+ 1 138.012 1.2
138.0248 C6H6N2S+ 2 138.0246 1.59
139.0326 C6H7N2S+ 2 139.0324 0.97
140.0038 C5H4N2OS+ 1 140.0039 -0.89
140.0165 C6H6NOS+ 1 140.0165 0.21
140.0278 C5H6N3S+ 1 140.0277 0.68
140.0404 C6H8N2S+ 2 140.0403 0.71
140.0453 C5H6N3O2+ 1 140.0455 -1.23
141.0119 C5H5N2OS+ 1 141.0117 1.35
141.0482 C6H9N2S+ 1 141.0481 0.95
142.0324 C6H8NOS+ 1 142.0321 1.96
144.0115 C5H6NO2S+ 1 144.0114 1.21
144.0559 C8H6N3+ 2 144.0556 1.64
145.0637 C8H7N3+ 2 145.0634 1.66
146.0714 C8H8N3+ 2 146.0713 0.86
147.0552 C8H7N2O+ 2 147.0553 -0.47
147.0666 C7H7N4+ 2 147.0665 0.39
147.0791 C8H9N3+ 3 147.0791 0.28
148.0508 C7H6N3O+ 2 148.0505 2.04
148.0631 C8H8N2O+ 3 148.0631 -0.16
148.0743 C7H8N4+ 1 148.0743 -0.39
149.0171 C7H5N2S+ 2 149.0168 1.84
149.0822 C7H9N4+ 2 149.0822 0.25
150.0009 C7H4NOS+ 2 150.0008 0.53
150.0249 C7H6N2S+ 2 150.0246 2.2
150.0664 C7H8N3O+ 2 150.0662 1.34
151.0326 C7H7N2S+ 2 151.0324 1.22
151.0501 C7H7N2O2+ 1 151.0502 -0.49
152.0166 C7H6NOS+ 2 152.0165 1.11
153.0482 C7H9N2S+ 2 153.0481 0.94
154.0069 C5H4N3OS+ 1 154.007 -0.19
154.0434 C6H8N3S+ 2 154.0433 0.03
155.0149 C5H5N3OS+ 1 155.0148 0.81
155.0273 C6H7N2OS+ 2 155.0274 -0.39
156.0115 C6H6NO2S+ 1 156.0114 0.86
157.0194 C6H7NO2S+ 1 157.0192 1.4
157.0306 C5H7N3OS+ 1 157.0304 1.06
158.0273 C6H8NO2S+ 1 158.027 1.61
160.0744 C8H8N4+ 3 160.0743 0.39
161.017 C8H5N2S+ 3 161.0168 0.96
161.0823 C8H9N4+ 3 161.0822 0.79
162.0663 C8H8N3O+ 3 162.0662 0.75
162.0903 C8H10N4+ 1 162.09 2.05
163.0326 C8H7N2S+ 4 163.0324 0.7
163.0741 C8H9N3O+ 3 163.074 0.59
164.0278 C7H6N3S+ 2 164.0277 0.52
164.0579 C8H8N2O2+ 3 164.058 -0.6
164.082 C8H10N3O+ 1 164.0818 1.05
165.0118 C7H5N2OS+ 2 165.0117 0.3
165.0357 C7H7N3S+ 2 165.0355 1.27
166.0435 C7H8N3S+ 2 166.0433 1.06
167.0276 C7H7N2OS+ 2 167.0274 1.2
168.0116 C7H6NO2S+ 2 168.0114 1.33
168.0229 C6H6N3OS+ 2 168.0226 1.97
168.0594 C7H10N3S+ 2 168.059 2.47
169.0436 CH15NO4S2+ 2 169.0437 -0.78
172.0508 C9H6N3O+ 2 172.0505 1.7
177.012 C8H5N2OS+ 3 177.0117 1.81
177.0771 C8H9N4O+ 3 177.0771 -0.04
178.0435 C8H8N3S+ 3 178.0433 1.1
179.0274 C8H7N2OS+ 4 179.0274 0.17
180.0588 C8H10N3S+ 2 180.059 -0.97
181.0441 C2H15NO4S2+ 1 181.0437 2.04
182.0386 C7H8N3OS+ 2 182.0383 1.71
189.0771 C9H9N4O+ 3 189.0771 -0.14
192.0227 C8H6N3OS+ 3 192.0226 0.37
193.0068 C8H5N2O2S+ 3 193.0066 0.86
193.0541 C8H9N4S+ 3 193.0542 -0.49
195.0228 CH7N8S2+ 2 195.023 -0.93
196.0531 C8H10N3OS+ 3 196.0539 -3.87
206.0269 C3H8N7S2+ 3 206.0277 -3.99
206.0386 C9H8N3OS+ 3 206.0383 1.51
208.0534 C9H10N3OS+ 3 208.0539 -2.5
210.0337 C8H8N3O2S+ 2 210.0332 2.36
PK$NUM_PEAK: 241
PK$PEAK: m/z int. rel.int.
50.015 5303.7 2
51.0229 9300.5 4
52.0182 5073.9 2
53.0386 117602.7 50
54.0338 86925 37
55.0291 558181.2 241
56.0495 70055 30
57.0448 488579 211
57.9746 7085.6 3
57.9872 29624.2 12
58.0288 21590.3 9
58.995 97680.9 42
59.9665 10783.5 4
59.9903 90312.7 39
62.0059 34503.4 14
65.0386 119781.4 51
66.0339 204106.7 88
67.0291 10674.9 4
67.0417 50154.3 21
67.0543 22802.7 9
68.0495 625249.9 270
68.9794 30387.8 13
69.0448 547830.2 236
69.9746 29421.9 12
70.0288 30298.2 13
70.0401 5469.4 2
70.0652 11474.4 4
70.995 103837.9 44
71.0353 107004.9 46
71.9903 100602.8 43
72.0557 109506.7 47
72.9981 210331.6 90
73.0107 58961.5 25
74.0059 204957.9 88
75.0138 39242 16
78.0339 76745.2 33
79.029 5677.2 2
79.0417 22759.9 9
80.0495 1170306.6 505
81.0448 146534.3 63
81.0573 98690.6 42
82.0288 75155.6 32
82.04 39214.9 16
82.0526 110697.3 47
82.0652 55047.8 23
82.995 41326.7 17
83.024 12889.8 5
83.0478 43475.6 18
83.0605 12415.2 5
83.9903 49431.3 21
84.0029 119093.5 51
84.0319 35582.2 15
84.0445 95009.7 41
84.0557 472122.1 204
84.9744 68623.3 29
85.0107 935864.9 404
85.0397 239658.9 103
86.0059 186810.7 80
87.0139 37752.5 16
87.0263 21715.2 9
89.0169 7842.1 3
90.034 111953.4 48
91.0417 33864.6 14
91.9624 69704.9 30
92.0496 81802 35
93.0448 164225.1 70
93.0574 95392.8 41
94.0401 53636.7 23
94.0528 8096.6 3
94.0653 34730 15
94.9953 19396 8
95.0241 23522 10
95.0605 377466.1 163
96.0445 198273.5 85
96.0557 990719.8 428
97.0108 1588363.6 686
97.0398 116173 50
97.9934 10286.3 4
98.0059 123896.8 53
98.0185 28030.4 12
98.0238 36614.8 15
98.035 10200.5 4
98.0476 58073.7 25
99.0012 351832.7 152
99.0138 366953.1 158
99.0263 134143 57
100.009 144784.3 62
100.0216 376551.9 162
100.0506 457105.9 197
101.0057 67257.9 29
101.0169 185230.2 80
102.0008 11294.2 4
102.0248 10338 4
102.0373 9285.6 4
105.0448 164826.8 71
106.0288 22002.9 9
106.0526 307590.2 132
107.0605 1018790.6 440
108.0558 71567.8 30
108.0683 873440.1 377
109.0108 36076.6 15
109.0762 123782.8 53
110.0059 156057.4 67
110.035 47403.1 20
110.0602 49667.6 21
110.0713 11601.5 5
110.9901 6689.4 2
111.0012 49823.6 21
111.0138 23692.4 10
111.0265 9612.6 4
111.0429 38183.2 16
111.0554 32238.6 13
111.0665 26471.5 11
112.0216 1315698.1 568
112.0394 1284881.6 555
112.0504 132261.6 57
113.0056 19368.1 8
113.0169 161285.9 69
113.0294 69276.2 29
114.0014 8923.5 3
114.0247 23765.6 10
114.0374 100325.9 43
117.0448 10825.6 4
118.0526 106746.8 46
119.0605 849645.1 367
120.0559 114396.6 49
120.0683 1148749.6 496
121.0399 19390.5 8
121.0638 19001.3 8
121.0762 45433.4 19
122.006 463793.2 200
122.0715 64552.4 27
123.0138 128472.3 55
123.0555 35259.1 15
124.0217 1726417.9 746
124.0394 92277.7 39
124.0507 127093.1 54
125.0058 22066.4 9
125.0169 70886.6 30
125.0295 37030 16
126.0009 89088 38
126.0122 83480.8 36
126.0248 47017.6 20
126.0373 191390.6 82
126.9961 29330 12
127.02 356811.3 154
127.0326 24913.5 10
128.0168 76778.9 33
128.0278 536587.9 231
129.0006 53047.9 22
129.0119 41640.5 17
129.0356 9157.2 3
130.0197 89843.1 38
132.0558 135633.1 58
132.989 2311777.2 999
133.0636 197618.8 85
134.0061 11982 5
134.0475 9287.9 4
134.0714 182048.3 78
135.0553 50927.2 22
135.0792 27492 11
136.0217 132043.7 57
136.0394 19720.8 8
136.0507 11378.3 4
136.0871 12929.6 5
137.0169 154783.2 66
137.0345 12779.6 5
138.0122 23710.9 10
138.0248 41394.8 17
139.0326 1320775.6 570
140.0038 9629.9 4
140.0165 129386.4 55
140.0278 63885.5 27
140.0404 44055.1 19
140.0453 12493.4 5
141.0119 28410.5 12
141.0482 172213.6 74
142.0324 48163.1 20
144.0115 128857.5 55
144.0559 23495.1 10
145.0637 47968.1 20
146.0714 76100.1 32
147.0552 7553.7 3
147.0666 49801 21
147.0791 80994.2 35
148.0508 30481.5 13
148.0631 11538.8 4
148.0743 26375.1 11
149.0171 59272.1 25
149.0822 23379.3 10
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//
