ACCESSION: MSBNK-Eawag-EQ366306
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 90; 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$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: splash10-07wa-9500000000-40c488ccf44e911d70d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 1.24
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 1.01
54.0339 C3H4N+ 1 54.0338 0.82
55.0291 C2H3N2+ 1 55.0291 1.01
56.0131 C2H2NO+ 1 56.0131 -0.18
56.037 C2H4N2+ 1 56.0369 1.26
56.0495 C3H6N+ 1 56.0495 0.79
56.9793 C2HS+ 1 56.9793 -0.13
57.0448 C2H5N2+ 1 57.0447 0.62
57.9746 CNS+ 1 57.9746 -0.28
57.9872 C2H2S+ 1 57.9872 0.47
58.0288 C2H4NO+ 1 58.0287 0.69
58.9824 CHNS+ 1 58.9824 0.31
58.995 C2H3S+ 1 58.995 0.72
59.9664 COS+ 1 59.9664 -0.62
59.9903 CH2NS+ 1 59.9902 0.39
62.0059 CH4NS+ 1 62.0059 -0.43
63.0229 C5H3+ 1 63.0229 0.06
64.0181 C4H2N+ 1 64.0182 -0.71
64.0308 C5H4+ 1 64.0308 1.23
65.0386 C5H5+ 1 65.0386 0.82
66.0339 C4H4N+ 1 66.0338 0.67
66.0464 C5H6+ 1 66.0464 0.73
67.0291 C3H3N2+ 1 67.0291 -0.07
67.0417 C4H5N+ 1 67.0417 0.44
67.0542 C5H7+ 1 67.0542 -0.1
68.037 C3H4N2+ 1 68.0369 1.33
68.0495 C4H6N+ 1 68.0495 0.51
68.9794 C3HS+ 1 68.9793 0.62
69.0448 C3H5N2+ 1 69.0447 0.51
69.9746 C2NS+ 1 69.9746 0.62
70.0288 C3H4NO+ 1 70.0287 0.85
70.0652 C4H8N+ 1 70.0651 1.35
70.995 C3H3S+ 1 70.995 0.46
71.0352 CH3N4+ 1 71.0352 0.11
71.9903 C2H2NS+ 1 71.9902 0.47
72.0028 C3H4S+ 1 72.0028 -0.17
72.0556 C2H6N3+ 1 72.0556 0.23
72.9981 C2H3NS+ 1 72.9981 0.39
73.0107 C3H5S+ 1 73.0106 0.31
74.0059 C2H4NS+ 1 74.0059 0.18
75.0137 C2H5NS+ 1 75.0137 -0.02
78.0339 C5H4N+ 1 78.0338 0.44
79.0291 C4H3N2+ 1 79.0291 0.7
79.0417 C5H5N+ 1 79.0417 0.12
80.0495 C5H6N+ 1 80.0495 0.18
81.0448 C4H5N2+ 1 81.0447 0.68
81.0573 C5H7N+ 1 81.0573 0.61
82.0288 C4H4NO+ 1 82.0287 0.85
82.04 C3H4N3+ 1 82.04 0.32
82.0526 C4H6N2+ 1 82.0525 0.49
82.0652 C5H8N+ 1 82.0651 0.66
82.995 C4H3S+ 1 82.995 0.03
83.024 C3H3N2O+ 1 83.024 0.13
83.0367 C4H5NO+ 1 83.0366 1.86
83.0478 C3H5N3+ 1 83.0478 0.14
83.0604 C4H7N2+ 1 83.0604 0.18
83.9903 C3H2NS+ 1 83.9902 0.64
84.0029 C4H4S+ 1 84.0028 1.16
84.0319 C3H4N2O+ 1 84.0318 0.66
84.0444 C4H6NO+ 1 84.0444 0.71
84.0557 C3H6N3+ 1 84.0556 0.55
84.9742 C3HOS+ 1 84.9743 -0.85
85.0107 C4H5S+ 1 85.0106 0.5
85.0396 C3H5N2O+ 1 85.0396 0.13
86.0059 C3H4NS+ 1 86.0059 0.16
87.0138 C3H5NS+ 1 87.0137 1.13
87.0265 C4H7S+ 1 87.0263 2.1
90.0339 C6H4N+ 1 90.0338 0.72
91.0417 C6H5N+ 1 91.0417 0.1
91.9624 CH2NS2+ 1 91.9623 0.57
92.0369 C5H4N2+ 1 92.0369 0.44
92.0495 C6H6N+ 1 92.0495 0.48
93.0448 C5H5N2+ 1 93.0447 1.24
93.0574 C6H7N+ 1 93.0573 0.85
94.0289 C5H4NO+ 1 94.0287 1.59
94.0401 C4H4N3+ 1 94.04 1.24
94.0526 C5H6N2+ 1 94.0525 0.85
94.0652 C6H8N+ 1 94.0651 0.26
94.9952 C5H3S+ 1 94.995 1.82
95.0605 C5H7N2+ 1 95.0604 1
95.9904 C4H2NS+ 1 95.9902 1.29
96.0445 C5H6NO+ 1 96.0444 0.93
96.0557 C4H6N3+ 1 96.0556 0.59
97.0108 C5H5S+ 1 97.0106 1.06
97.9933 C3H2N2S+ 1 97.9933 -0.41
98.006 C4H4NS+ 1 98.0059 0.85
98.0186 C5H6S+ 1 98.0185 1.5
98.0476 C4H6N2O+ 1 98.0475 1.59
99.0012 C3H3N2S+ 1 99.0011 0.75
99.0138 C4H5NS+ 1 99.0137 0.69
99.0263 C5H7S+ 1 99.0263 0.43
100.009 C3H4N2S+ 1 100.009 0.69
100.0216 C4H6NS+ 1 100.0215 0.33
100.0506 C3H6N3O+ 1 100.0505 0.12
101.0057 C4H5OS+ 1 101.0056 1.07
101.0169 C3H5N2S+ 1 101.0168 0.84
102.001 C3H4NOS+ 1 102.0008 1.95
105.0448 C6H5N2+ 1 105.0447 1.1
106.0526 C6H6N2+ 1 106.0525 0.57
107.0605 C6H7N2+ 1 107.0604 0.8
108.0443 C6H6NO+ 1 108.0444 -0.37
108.0558 C5H6N3+ 1 108.0556 1.54
108.0682 C6H8N2+ 1 108.0682 0.37
108.9981 C5H3NS+ 1 108.9981 0.35
109.0106 C6H5S+ 1 109.0106 -0.25
109.0762 C6H9N2+ 1 109.076 1.24
110.006 C5H4NS+ 1 110.0059 0.76
110.0601 C6H8NO+ 1 110.06 0.36
111.0012 C4H3N2S+ 1 111.0011 0.22
111.0138 C5H5NS+ 1 111.0137 0.98
111.0317 C5H5NO2+ 1 111.0315 1.8
111.0554 C5H7N2O+ 1 111.0553 1.09
112.0216 C5H6NS+ 1 112.0215 0.74
112.0394 C5H6NO2+ 1 112.0393 0.58
113.0056 C5H5OS+ 1 113.0056 0.42
113.0169 C4H5N2S+ 1 113.0168 0.66
113.0294 C5H7NS+ 1 113.0294 0.43
114.0249 C4H6N2S+ 1 114.0246 2.54
114.0373 C5H8NS+ 1 114.0372 1.26
115.0326 C4H7N2S+ 1 115.0324 1.17
117.0447 C7H5N2+ 1 117.0447 -0.21
118.0526 C7H6N2+ 1 118.0525 0.68
119.0605 C7H7N2+ 1 119.0604 1.14
120.0557 H12N2O3S+ 2 120.0563 -4.87
120.0683 C7H8N2+ 1 120.0682 1
121.0396 C6H5N2O+ 1 121.0396 -0.41
121.0637 C6H7N3+ 2 121.0634 2.16
121.076 C7H9N2+ 1 121.076 -0.29
122.006 C6H4NS+ 2 122.0059 0.85
122.0713 C6H8N3+ 1 122.0713 0.38
123.0138 C6H5NS+ 2 123.0137 0.64
123.0553 C6H7N2O+ 1 123.0553 0.09
124.0092 C5H4N2S+ 1 124.009 1.69
124.0217 C6H6NS+ 1 124.0215 0.99
124.0394 C6H6NO2+ 1 124.0393 1.09
125.017 C5H5N2S+ 1 125.0168 1.4
125.0294 C6H7NS+ 1 125.0294 0.31
126.0009 C5H4NOS+ 1 126.0008 0.71
126.0121 C4H4N3S+ 1 126.012 0.52
126.0248 C5H6N2S+ 1 126.0246 1.42
126.0372 C6H8NS+ 1 126.0372 0.19
127.02 C4H5N3S+ 1 127.0199 1.42
127.0325 C5H7N2S+ 1 127.0324 0.27
128.0168 C5H6NOS+ 1 128.0165 2.8
128.0278 C4H6N3S+ 1 128.0277 0.51
130.0196 C4H6N2OS+ 1 130.0195 0.42
132.0557 C7H6N3+ 1 132.0556 0.2
132.989 C3H5N2S2+ 1 132.9889 0.93
133.0635 C7H7N3+ 2 133.0634 0.61
134.0061 C7H4NS+ 2 134.0059 1.59
134.0478 C7H6N2O+ 2 134.0475 2.58
134.0714 C7H8N3+ 2 134.0713 1.32
135.0556 C7H7N2O+ 1 135.0553 2.15
136.0217 CH12O3S2+ 2 136.0222 -4.1
137.0169 C6H5N2S+ 2 137.0168 1.05
138.0122 C5H4N3S+ 1 138.012 1.2
138.0247 C6H6N2S+ 2 138.0246 0.5
139.0326 C6H7N2S+ 2 139.0324 0.89
140.0166 C6H6NOS+ 1 140.0165 0.92
140.0276 C5H6N3S+ 1 140.0277 -0.96
141.0482 C6H9N2S+ 1 141.0481 0.81
144.0115 C5H6NO2S+ 1 144.0114 1.14
144.0557 C8H6N3+ 3 144.0556 0.32
145.0637 C8H7N3+ 2 145.0634 1.59
146.0715 C8H8N3+ 2 146.0713 1.48
147.0666 C7H7N4+ 2 147.0665 0.32
149.0169 C7H5N2S+ 2 149.0168 0.83
150.0248 C7H6N2S+ 2 150.0246 1
151.0326 C7H7N2S+ 2 151.0324 1.02
151.0505 C7H7N2O2+ 2 151.0502 1.96
152.0167 C7H6NOS+ 2 152.0165 1.5
153.0484 C7H9N2S+ 2 153.0481 1.79
156.0115 C6H6NO2S+ 1 156.0114 0.8
157.0194 C6H7NO2S+ 1 157.0192 1.27
159.0663 C8H7N4+ 2 159.0665 -1.27
161.017 C8H5N2S+ 3 161.0168 1.33
161.0822 C8H9N4+ 3 161.0822 0.48
164.0279 C7H6N3S+ 2 164.0277 1.31
165.0121 CH11NO4S2+ 2 165.0124 -1.95
166.0431 C7H8N3S+ 1 166.0433 -1.17
168.0117 C7H6NO2S+ 2 168.0114 1.69
172.0506 C9H6N3O+ 3 172.0505 0.3
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
50.0151 24521.7 16
51.0229 38802.2 25
52.0182 11337.6 7
53.0022 21568.8 14
53.0386 417335.7 272
54.0339 158758.8 103
55.0291 775671.2 506
56.0131 9961.6 6
56.037 8041.3 5
56.0495 117222.5 76
56.9793 48884.9 31
57.0448 371526.4 242
57.9746 67160.9 43
57.9872 155200.8 101
58.0288 27829.2 18
58.9824 12498 8
58.995 217028.2 141
59.9664 35117.1 22
59.9903 167176.5 109
62.0059 23407 15
63.0229 36074.9 23
64.0181 12584.1 8
64.0308 9718.5 6
65.0386 266868.4 174
66.0339 688162.1 449
66.0464 41239 26
67.0291 53132 34
67.0417 127242.1 83
67.0542 9500.4 6
68.037 56075.5 36
68.0495 660269.8 431
68.9794 127958.7 83
69.0448 512128.5 334
69.9746 87234.6 56
70.0288 23731.5 15
70.0652 9464.6 6
70.995 325411.4 212
71.0352 44620.4 29
71.9903 166127.8 108
72.0028 32565.2 21
72.0556 23597.9 15
72.9981 471920.9 308
73.0107 79521.2 51
74.0059 258688.6 168
75.0137 61151 39
78.0339 252570.2 164
79.0291 12305.9 8
79.0417 57322.8 37
80.0495 1530143.1 999
81.0448 150756.5 98
81.0573 92308.4 60
82.0288 48075.4 31
82.04 34548.2 22
82.0526 339295.6 221
82.0652 38153.1 24
82.995 71384 46
83.024 27842.6 18
83.0367 7301.2 4
83.0478 53095.4 34
83.0604 10874.9 7
83.9903 73615.9 48
84.0029 139392.3 91
84.0319 51506.7 33
84.0444 221922.2 144
84.0557 304740.1 198
84.9742 37428.1 24
85.0107 747491.5 488
85.0396 66114.4 43
86.0059 228248 149
87.0138 35880 23
87.0265 8577 5
90.0339 163582.1 106
91.0417 75878.7 49
91.9624 149859.6 97
92.0369 19848.2 12
92.0495 107970.2 70
93.0448 291057.4 190
93.0574 108017.5 70
94.0289 6499.7 4
94.0401 48542.7 31
94.0526 31016.1 20
94.0652 12486 8
94.9952 60909.3 39
95.0605 326685.9 213
95.9904 27483.2 17
96.0445 212402.6 138
96.0557 487508.5 318
97.0108 1405242.5 917
97.9933 50527.1 32
98.006 101794.9 66
98.0186 21698.6 14
98.0476 11629.9 7
99.0012 589607.6 384
99.0138 390239.4 254
99.0263 47327.5 30
100.009 187001.5 122
100.0216 197362.6 128
100.0506 85443.3 55
101.0057 31809.7 20
101.0169 102619.4 66
102.001 5965.6 3
105.0448 208111.3 135
106.0526 368706.5 240
107.0605 1175121 767
108.0443 28632.1 18
108.0558 34738 22
108.0682 469741.5 306
108.9981 5405.8 3
109.0106 53507.4 34
109.0762 73033.1 47
110.006 242643.8 158
110.0601 43134.1 28
111.0012 50897.5 33
111.0138 22137.8 14
111.0317 7968 5
111.0554 9605.5 6
112.0216 645083 421
112.0394 926833.6 605
113.0056 9152.2 5
113.0169 59710.7 38
113.0294 7350.6 4
114.0249 5693.5 3
114.0373 25182.5 16
115.0326 7464.1 4
117.0447 28175.7 18
118.0526 118066.1 77
119.0605 1061002.4 692
120.0557 52070.5 33
120.0683 262551.9 171
121.0396 6931.1 4
121.0637 8424 5
121.076 39139.9 25
122.006 379476.7 247
122.0713 30571.6 19
123.0138 145729 95
123.0553 9594.9 6
124.0092 48238.9 31
124.0217 315957.9 206
124.0394 42706.2 27
125.017 45297.3 29
125.0294 11848.8 7
126.0009 20426.1 13
126.0121 32351 21
126.0248 22725.9 14
126.0372 37048.5 24
127.02 65265.1 42
127.0325 19521.5 12
128.0168 37722.1 24
128.0278 122153.6 79
130.0196 5043.7 3
132.0557 53673.7 35
132.989 636789.1 415
133.0635 71176.4 46
134.0061 8296.4 5
134.0478 8382.2 5
134.0714 94710.3 61
135.0556 10089.3 6
136.0217 31967.4 20
137.0169 68077 44
138.0122 11426.7 7
138.0247 19168.7 12
139.0326 189620.9 123
140.0166 11111.1 7
140.0276 11275.5 7
141.0482 11896.1 7
144.0115 28337.5 18
144.0557 21103.2 13
145.0637 8080.5 5
146.0715 30088.6 19
147.0666 22616 14
149.0169 29215.6 19
150.0248 30848.5 20
151.0326 96834.9 63
151.0505 7136.7 4
152.0167 10847.5 7
153.0484 12516.9 8
156.0115 190517.8 124
157.0194 11359.8 7
159.0663 5843.2 3
161.017 5041.5 3
161.0822 58968.3 38
164.0279 31384.6 20
165.0121 6401.8 4
166.0431 9199.4 6
168.0117 6140.2 4
172.0506 5994.1 3
//
