ACCESSION: MSBNK-Eawag-EQ366305
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$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: splash10-01qa-9800000000-1d4b0e92ad2c2ca8f227
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.11
52.0181 C3H2N+ 1 52.0182 -1.07
53.0386 C4H5+ 1 53.0386 1.2
54.0339 C3H4N+ 1 54.0338 1.19
55.0291 C2H3N2+ 1 55.0291 1.01
56.0131 C2H2NO+ 1 56.0131 0.71
56.0495 C3H6N+ 1 56.0495 0.97
56.9793 C2HS+ 1 56.9793 0.04
57.0448 C2H5N2+ 1 57.0447 0.8
57.9746 CNS+ 1 57.9746 0.58
57.9872 C2H2S+ 1 57.9872 0.65
58.0287 C2H4NO+ 1 58.0287 0
58.995 C2H3S+ 1 58.995 0.89
59.9665 COS+ 1 59.9664 0.22
59.9903 CH2NS+ 1 59.9902 0.89
62.0059 CH4NS+ 1 62.0059 0.7
63.023 C5H3+ 1 63.0229 1.01
65.0386 C5H5+ 1 65.0386 0.98
66.0339 C4H4N+ 1 66.0338 0.82
66.0464 C5H6+ 1 66.0464 0.58
67.0291 C3H3N2+ 1 67.0291 0.53
67.0417 C4H5N+ 1 67.0417 0.89
67.0543 C5H7+ 1 67.0542 0.5
68.0495 C4H6N+ 1 68.0495 0.51
68.9794 C3HS+ 1 68.9793 0.33
69.0448 C3H5N2+ 1 69.0447 0.51
69.9746 C2NS+ 1 69.9746 0.62
70.0288 C3H4NO+ 1 70.0287 0.28
70.04 C2H4N3+ 1 70.04 0.66
70.0651 C4H8N+ 1 70.0651 0.06
70.995 C3H3S+ 1 70.995 0.46
71.0353 CH3N4+ 1 71.0352 0.39
71.9903 C2H2NS+ 1 71.9902 0.33
72.0029 C3H4S+ 1 72.0028 1.77
72.0556 C2H6N3+ 1 72.0556 0.23
72.9981 C2H3NS+ 1 72.9981 0.39
73.0107 C3H5S+ 1 73.0106 0.58
74.0059 C2H4NS+ 1 74.0059 0.32
75.0137 C2H5NS+ 1 75.0137 -0.42
78.0339 C5H4N+ 1 78.0338 0.7
79.0291 C4H3N2+ 1 79.0291 0.58
79.0416 C5H5N+ 1 79.0417 -0.13
80.0495 C5H6N+ 1 80.0495 0.3
81.0448 C4H5N2+ 1 81.0447 0.68
81.0574 C5H7N+ 1 81.0573 0.73
82.0288 C4H4NO+ 1 82.0287 0.73
82.04 C3H4N3+ 1 82.04 0.32
82.0526 C4H6N2+ 1 82.0525 0.49
82.0652 C5H8N+ 1 82.0651 0.78
82.995 C4H3S+ 1 82.995 0.27
83.024 C3H3N2O+ 1 83.024 0.01
83.0367 C4H5NO+ 1 83.0366 1.26
83.0478 C3H5N3+ 1 83.0478 0.5
83.0602 C4H7N2+ 1 83.0604 -1.5
83.9903 C3H2NS+ 1 83.9902 0.4
84.0029 C4H4S+ 1 84.0028 0.45
84.0319 C3H4N2O+ 1 84.0318 1.14
84.0444 C4H6NO+ 1 84.0444 0.59
84.0557 C3H6N3+ 1 84.0556 0.79
85.0107 C4H5S+ 1 85.0106 0.73
85.0397 C3H5N2O+ 1 85.0396 0.36
86.0059 C3H4NS+ 1 86.0059 0.51
87.0138 C3H5NS+ 1 87.0137 0.79
87.0264 C4H7S+ 1 87.0263 1.52
89.017 C2H5N2S+ 1 89.0168 2.75
90.0339 C6H4N+ 1 90.0338 0.94
91.0417 C6H5N+ 1 91.0417 0.76
91.9624 CH2NS2+ 1 91.9623 0.79
92.0369 C5H4N2+ 1 92.0369 -0.43
92.0496 C6H6N+ 1 92.0495 1.03
93.0448 C5H5N2+ 1 93.0447 1.13
93.0574 C6H7N+ 1 93.0573 1.5
94.0288 C5H4NO+ 1 94.0287 0.1
94.0401 C4H4N3+ 1 94.04 1.13
94.0527 C5H6N2+ 1 94.0525 1.39
94.0652 C6H8N+ 1 94.0651 1
94.9951 C5H3S+ 1 94.995 0.55
95.0605 C5H7N2+ 1 95.0604 0.9
96.0445 C5H6NO+ 1 96.0444 0.73
96.0557 C4H6N3+ 1 96.0556 0.69
97.0108 C5H5S+ 1 97.0106 1.16
97.9934 C3H2N2S+ 1 97.9933 0.91
98.006 C4H4NS+ 1 98.0059 0.95
98.0186 C5H6S+ 1 98.0185 1.1
98.0475 C4H6N2O+ 1 98.0475 0.16
99.0012 C3H3N2S+ 1 99.0011 0.95
99.0138 C4H5NS+ 1 99.0137 0.79
99.0264 C5H7S+ 1 99.0263 0.73
100.009 C3H4N2S+ 1 100.009 0.49
100.0216 C4H6NS+ 1 100.0215 0.73
100.0506 C3H6N3O+ 1 100.0505 0.62
101.0057 C4H5OS+ 1 101.0056 1.07
101.0169 C3H5N2S+ 1 101.0168 0.93
102.0009 C3H4NOS+ 1 102.0008 1.07
102.0247 C3H6N2S+ 1 102.0246 0.48
105.0448 C6H5N2+ 1 105.0447 1.1
106.0526 C6H6N2+ 1 106.0525 0.95
107.0605 C6H7N2+ 1 107.0604 0.89
108.0558 C5H6N3+ 1 108.0556 1.45
108.0683 C6H8N2+ 1 108.0682 0.56
108.9984 C5H3NS+ 1 108.9981 2.74
109.0107 C6H5S+ 1 109.0106 0.57
109.0513 C4H5N4+ 1 109.0509 3.83
109.0761 C6H9N2+ 1 109.076 1.15
110.006 C5H4NS+ 1 110.0059 0.76
110.035 C4H4N3O+ 1 110.0349 1.02
110.0602 C6H8NO+ 1 110.06 1.09
110.9899 C5H3OS+ 1 110.9899 -0.38
111.0012 C4H3N2S+ 1 111.0011 0.22
111.0138 C5H5NS+ 1 111.0137 0.8
111.0429 C4H5N3O+ 1 111.0427 1.5
111.0553 C5H7N2O+ 1 111.0553 -0.08
111.0668 C4H7N4+ 1 111.0665 2.41
112.0216 C5H6NS+ 1 112.0215 0.74
112.0394 C5H6NO2+ 1 112.0393 0.67
112.0504 C4H6N3O+ 1 112.0505 -1.5
113.0056 C5H5OS+ 1 113.0056 0.07
113.0168 C4H5N2S+ 1 113.0168 -0.05
113.0294 C5H7NS+ 1 113.0294 0.6
114.001 C4H4NOS+ 1 114.0008 1.48
114.0247 C4H6N2S+ 1 114.0246 0.52
114.0373 C5H8NS+ 1 114.0372 0.64
115.0326 C4H7N2S+ 1 115.0324 1.34
116.0277 C3H6N3S+ 1 116.0277 0.3
117.0447 C7H5N2+ 1 117.0447 -0.3
118.0526 C7H6N2+ 1 118.0525 0.77
119.0605 C7H7N2+ 1 119.0604 1.14
120.0559 H12N2O3S+ 2 120.0563 -3.29
120.0683 C7H8N2+ 1 120.0682 1
121.0397 C6H5N2O+ 1 121.0396 0.92
121.0637 C6H7N3+ 2 121.0634 2.49
121.0761 C7H9N2+ 1 121.076 0.87
122.006 C6H4NS+ 2 122.0059 0.68
122.0714 C6H8N3+ 1 122.0713 1.28
123.0138 C6H5NS+ 1 123.0137 0.39
123.0553 C6H7N2O+ 1 123.0553 0.17
124.0217 C6H6NS+ 1 124.0215 1.24
124.0395 C6H6NO2+ 1 124.0393 1.9
125.0056 C6H5OS+ 1 125.0056 0.3
125.017 C5H5N2S+ 1 125.0168 1.56
125.0294 C6H7NS+ 1 125.0294 0.39
126.0011 C5H4NOS+ 1 126.0008 1.97
126.0122 C4H4N3S+ 1 126.012 1.23
126.0247 C5H6N2S+ 1 126.0246 0.47
126.0373 C6H8NS+ 1 126.0372 1.06
126.996 C4H3N2OS+ 1 126.9961 -0.63
127.0199 C4H5N3S+ 1 127.0199 0.63
127.0327 C5H7N2S+ 1 127.0324 1.92
128.0166 C5H6NOS+ 1 128.0165 0.77
128.0278 C4H6N3S+ 1 128.0277 0.75
129.0006 C5H5O2S+ 1 129.0005 0.88
129.0117 C4H5N2OS+ 1 129.0117 -0.31
130.0197 C4H6N2OS+ 1 130.0195 1.27
132.0558 C7H6N3+ 2 132.0556 1.03
132.989 C3H5N2S2+ 1 132.9889 0.93
133.0636 C7H7N3+ 2 133.0634 1.06
134.0475 C7H6N2O+ 1 134.0475 -0.03
134.0714 C7H8N3+ 2 134.0713 0.87
135.0554 C7H7N2O+ 1 135.0553 0.45
135.0794 C7H9N3+ 2 135.0791 2.23
136.0217 CH12O3S2+ 2 136.0222 -4.1
136.0394 C7H6NO2+ 2 136.0393 0.33
137.0169 C6H5N2S+ 2 137.0168 0.91
137.0344 C6H5N2O2+ 1 137.0346 -1.27
138.0123 C5H4N3S+ 1 138.012 1.63
138.0245 C6H6N2S+ 1 138.0246 -0.95
139.0326 C6H7N2S+ 2 139.0324 0.89
140.0166 C6H6NOS+ 1 140.0165 0.85
140.0277 C5H6N3S+ 1 140.0277 -0.25
140.0456 C5H6N3O2+ 1 140.0455 1.05
141.0116 C5H5N2OS+ 1 141.0117 -0.99
141.0481 C6H9N2S+ 1 141.0481 0.17
142.0323 C6H8NOS+ 1 142.0321 1.4
144.0116 C5H6NO2S+ 1 144.0114 1.76
144.0559 C8H6N3+ 2 144.0556 1.64
145.0635 C8H7N3+ 2 145.0634 0.63
146.0714 C8H8N3+ 2 146.0713 1.21
147.0668 C7H7N4+ 2 147.0665 1.89
147.0794 C8H9N3+ 2 147.0791 1.78
148.0505 C7H6N3O+ 2 148.0505 -0.06
149.017 C7H5N2S+ 2 149.0168 1.04
149.0821 C7H9N4+ 2 149.0822 -0.22
150.0249 C7H6N2S+ 2 150.0246 1.66
150.0658 C7H8N3O+ 1 150.0662 -2.92
151.0326 C7H7N2S+ 2 151.0324 1.22
151.0503 C7H7N2O2+ 2 151.0502 0.5
152.0166 C7H6NOS+ 2 152.0165 0.91
153.0482 C7H9N2S+ 2 153.0481 0.68
154.043 C6H8N3S+ 1 154.0433 -1.98
155.0149 C5H5N3OS+ 1 155.0148 0.49
156.0115 C6H6NO2S+ 1 156.0114 0.99
157.0196 C6H7NO2S+ 1 157.0192 2.35
161.0824 C8H9N4+ 2 161.0822 1.66
162.0665 C8H8N3O+ 2 162.0662 1.8
162.0902 C8H10N4+ 1 162.09 1.37
163.0325 C8H7N2S+ 4 163.0324 0.09
164.0279 C7H6N3S+ 2 164.0277 1.5
164.0582 C8H8N2O2+ 3 164.058 0.86
165.0121 CH11NO4S2+ 2 165.0124 -1.77
165.0357 C7H7N3S+ 2 165.0355 0.91
166.0437 C7H8N3S+ 3 166.0433 2.02
167.0275 C7H7N2OS+ 2 167.0274 0.84
168.0115 C7H6NO2S+ 2 168.0114 0.68
178.0435 C8H8N3S+ 3 178.0433 0.7
195.0226 CH7N8S2+ 2 195.023 -1.75
PK$NUM_PEAK: 205
PK$PEAK: m/z int. rel.int.
51.0229 12025.9 6
52.0181 9002.9 4
53.0386 308702.3 163
54.0339 137542.9 72
55.0291 791099.6 418
56.0131 9933.5 5
56.0495 82825.1 43
56.9793 54080.5 28
57.0448 425753.5 225
57.9746 31362.1 16
57.9872 102594.5 54
58.0287 25284.1 13
58.995 171615 90
59.9665 30961.4 16
59.9903 135417.6 71
62.0059 45331.6 23
63.023 23040.3 12
65.0386 274640.2 145
66.0339 523712.8 277
66.0464 34419.9 18
67.0291 42937.1 22
67.0417 107101.4 56
67.0543 9471.7 5
68.0495 776088.4 410
68.9794 78673.3 41
69.0448 622384.7 329
69.9746 72744.6 38
70.0288 28313.3 14
70.04 6433 3
70.0651 12272 6
70.995 245665.4 130
71.0353 59662.2 31
71.9903 136363.3 72
72.0029 7614.7 4
72.0556 92959.1 49
72.9981 334809.9 177
73.0107 76018.3 40
74.0059 279296.4 147
75.0137 69620.7 36
78.0339 165879.2 87
79.0291 7235.5 3
79.0416 35235.9 18
80.0495 1588343.5 840
81.0448 170507.8 90
81.0574 130835.9 69
82.0288 53361.4 28
82.04 48594.1 25
82.0526 257601 136
82.0652 59835.8 31
82.995 74116.3 39
83.024 24305.6 12
83.0367 8836 4
83.0478 75068.6 39
83.0602 12514.3 6
83.9903 73364.1 38
84.0029 130475.2 69
84.0319 37507.9 19
84.0444 166307.6 88
84.0557 437108.6 231
85.0107 1062815.9 562
85.0397 160391 84
86.0059 243353.9 128
87.0138 37771.4 19
87.0264 11074.5 5
89.017 5555.7 2
90.0339 139700.3 73
91.0417 58607.2 31
91.9624 119032.8 63
92.0369 11535.5 6
92.0496 105268.5 55
93.0448 273005.2 144
93.0574 94172.9 49
94.0288 10930.9 5
94.0401 27764.4 14
94.0527 20803 11
94.0652 29672.2 15
94.9951 51469.8 27
95.0605 485410.5 256
96.0445 238939.6 126
96.0557 813486.8 430
97.0108 1886944.2 999
97.9934 44450 23
98.006 148744.8 78
98.0186 36984.4 19
98.0475 43061.6 22
99.0012 688390.5 364
99.0138 497272.2 263
99.0264 116799.2 61
100.009 196799.6 104
100.0216 282686.8 149
100.0506 228454.8 120
101.0057 65567.4 34
101.0169 165430.5 87
102.0009 11369.2 6
102.0247 6508.1 3
105.0448 200291.1 106
106.0526 404625.1 214
107.0605 1096477.6 580
108.0558 64602.3 34
108.0683 780305.1 413
108.9984 7165.4 3
109.0107 62299.6 32
109.0513 6563.8 3
109.0761 120713.2 63
110.006 265321.6 140
110.035 20255 10
110.0602 49473.2 26
110.9899 6743.5 3
111.0012 72914.9 38
111.0138 35881.2 18
111.0429 20783.2 11
111.0553 37189 19
111.0668 12316.5 6
112.0216 1075210.1 569
112.0394 1368472.1 724
112.0504 75489.9 39
113.0056 25707.1 13
113.0168 123672.8 65
113.0294 37876.6 20
114.001 9662.8 5
114.0247 9971.1 5
114.0373 49257.2 26
115.0326 6672.3 3
116.0277 5717.7 3
117.0447 25536.4 13
118.0526 177892.2 94
119.0605 1184352.2 627
120.0559 74659.1 39
120.0683 606523.9 321
121.0397 22281.5 11
121.0637 22714.5 12
121.0761 49551.4 26
122.006 473401.3 250
122.0714 38572.3 20
123.0138 148902.3 78
123.0553 10779.2 5
124.0217 867374.4 459
124.0395 61932.6 32
125.0056 7399.1 3
125.017 56852.4 30
125.0294 7509.7 3
126.0011 51480.5 27
126.0122 60217 31
126.0247 41349.3 21
126.0373 104492.3 55
126.996 9031.7 4
127.0199 175831.2 93
127.0327 20256.1 10
128.0166 108587.2 57
128.0278 281468.7 149
129.0006 25189.9 13
129.0117 10166.8 5
130.0197 36721.2 19
132.0558 85775.3 45
132.989 1517688.8 803
133.0636 156545.8 82
134.0475 26134.6 13
134.0714 153104.6 81
135.0554 34357.3 18
135.0794 24332.4 12
136.0217 92908.2 49
136.0394 21350 11
137.0169 160015.1 84
137.0344 11781.4 6
138.0123 10807 5
138.0245 29238.9 15
139.0326 593845.4 314
140.0166 52565.9 27
140.0277 32407.4 17
140.0456 5173.5 2
141.0116 9663 5
141.0481 63121.4 33
142.0323 27972.9 14
144.0116 84110.9 44
144.0559 22668.9 12
145.0635 39998.6 21
146.0714 61376.5 32
147.0668 41714.9 22
147.0794 20061.3 10
148.0505 10991.7 5
149.017 63853.1 33
149.0821 6417.7 3
150.0249 38707.1 20
150.0658 8414.3 4
151.0326 272931 144
151.0503 32103.3 16
152.0166 74670.1 39
153.0482 118279.2 62
154.043 6022.5 3
155.0149 8771.8 4
156.0115 759067.5 401
157.0196 45118.8 23
161.0824 109138.8 57
162.0665 23108.7 12
162.0902 6773.1 3
163.0325 25001.9 13
164.0279 37303.6 19
164.0582 7580.9 4
165.0121 18986 10
165.0357 11782.3 6
166.0437 60636.3 32
167.0275 103527.8 54
168.0115 32189.7 17
178.0435 54781.7 29
195.0226 24565.7 13
//
