ACCESSION: MSBNK-Eawag-EQ366303
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0pj0-2900000000-556d4004d6b911e6c569
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
54.0338 C3H4N+ 1 54.0338 -0.1
55.0291 C2H3N2+ 1 55.0291 0.64
56.0131 C2H2NO+ 1 56.0131 -0.18
56.0496 C3H6N+ 1 56.0495 1.51
57.0448 C2H5N2+ 1 57.0447 0.97
57.9871 C2H2S+ 1 57.9872 -0.73
58.995 C2H3S+ 1 58.995 0.89
59.9902 CH2NS+ 1 59.9902 -0.94
62.0059 CH4NS+ 1 62.0059 0.38
65.0386 C5H5+ 1 65.0386 0.67
66.0339 C4H4N+ 1 66.0338 0.52
66.0464 C5H6+ 1 66.0464 0.58
67.0291 C3H3N2+ 1 67.0291 0.98
67.0417 C4H5N+ 1 67.0417 -0.01
68.0495 C4H6N+ 1 68.0495 0.51
69.0448 C3H5N2+ 1 69.0447 0.51
69.9747 C2NS+ 1 69.9746 1.05
70.0287 C3H4NO+ 1 70.0287 -0.57
70.0652 C4H8N+ 1 70.0651 0.49
70.995 C3H3S+ 1 70.995 -0.39
71.0352 CH3N4+ 1 71.0352 0.11
71.9903 C2H2NS+ 1 71.9902 0.05
72.0556 C2H6N3+ 1 72.0556 0.37
72.998 C2H3NS+ 1 72.9981 -0.57
73.0107 C3H5S+ 1 73.0106 0.58
73.0397 C2H5N2O+ 1 73.0396 1.11
74.0059 C2H4NS+ 1 74.0059 0.05
75.0137 C2H5NS+ 1 75.0137 -0.42
78.0339 C5H4N+ 1 78.0338 0.7
80.0495 C5H6N+ 1 80.0495 0.3
81.0448 C4H5N2+ 1 81.0447 1.05
81.0573 C5H7N+ 1 81.0573 -0.01
82.0288 C4H4NO+ 1 82.0287 0.85
82.04 C3H4N3+ 1 82.04 0.57
82.0526 C4H6N2+ 1 82.0525 0.49
82.0651 C5H8N+ 1 82.0651 0.17
82.9951 C4H3S+ 1 82.995 0.75
83.024 C3H3N2O+ 1 83.024 0.49
83.0478 C3H5N3+ 1 83.0478 0.02
83.0604 C4H7N2+ 1 83.0604 -0.18
84.0029 C4H4S+ 1 84.0028 0.56
84.0318 C3H4N2O+ 1 84.0318 0.07
84.0444 C4H6NO+ 1 84.0444 0
84.0557 C3H6N3+ 1 84.0556 0.79
84.9743 C3HOS+ 1 84.9743 0.92
85.0107 C4H5S+ 1 85.0106 0.5
85.0397 C3H5N2O+ 1 85.0396 0.6
86.0059 C3H4NS+ 1 86.0059 0.39
87.0138 C3H5NS+ 1 87.0137 0.9
87.0264 C4H7S+ 1 87.0263 1.52
90.0338 C6H4N+ 1 90.0338 -0.06
91.0417 C6H5N+ 1 91.0417 0.21
91.9623 CH2NS2+ 1 91.9623 -0.08
92.0495 C6H6N+ 1 92.0495 0.7
93.0448 C5H5N2+ 1 93.0447 1.35
93.0573 C6H7N+ 1 93.0573 0.53
94.0285 C5H4NO+ 1 94.0287 -3.09
94.0401 C4H4N3+ 1 94.04 1.03
94.0527 C5H6N2+ 1 94.0525 1.92
94.0652 C6H8N+ 1 94.0651 0.9
95.024 C4H3N2O+ 1 95.024 0.01
95.0605 C5H7N2+ 1 95.0604 1
96.0445 C5H6NO+ 1 96.0444 0.73
96.0557 C4H6N3+ 1 96.0556 0.8
97.0108 C5H5S+ 1 97.0106 1.06
97.0397 C4H5N2O+ 1 97.0396 1.04
98.006 C4H4NS+ 1 98.0059 0.95
98.0237 C4H4NO2+ 1 98.0237 0.87
98.035 C3H4N3O+ 1 98.0349 1.34
98.0476 C4H6N2O+ 1 98.0475 0.98
99.0012 C3H3N2S+ 1 99.0011 0.55
99.0138 C4H5NS+ 1 99.0137 0.79
99.0264 C5H7S+ 1 99.0263 0.63
100.0091 C3H4N2S+ 1 100.009 0.89
100.0216 C4H6NS+ 1 100.0215 0.63
100.0506 C3H6N3O+ 1 100.0505 0.62
101.0057 C4H5OS+ 1 101.0056 1.27
101.0169 C3H5N2S+ 1 101.0168 1.03
102.0009 C3H4NOS+ 1 102.0008 0.67
102.0373 C4H8NS+ 1 102.0372 0.82
105.0449 C6H5N2+ 1 105.0447 1.48
106.0289 C6H4NO+ 1 106.0287 1.51
106.0526 C6H6N2+ 1 106.0525 0.66
107.0605 C6H7N2+ 1 107.0604 0.7
108.0445 C6H6NO+ 1 108.0444 1.11
108.0558 C5H6N3+ 1 108.0556 1.17
108.0683 C6H8N2+ 1 108.0682 0.56
109.0106 C6H5S+ 1 109.0106 -0.44
109.051 C4H5N4+ 1 109.0509 1.35
109.0761 C6H9N2+ 1 109.076 0.78
110.0059 C5H4NS+ 1 110.0059 0.49
110.035 C4H4N3O+ 1 110.0349 1.02
110.0602 C6H8NO+ 1 110.06 1.54
110.0713 C5H8N3+ 1 110.0713 -0.03
111.0012 C4H3N2S+ 1 111.0011 0.49
111.0138 C5H5NS+ 1 111.0137 0.26
111.0264 C6H7S+ 1 111.0263 1.19
111.0428 C4H5N3O+ 1 111.0427 0.87
111.0553 C5H7N2O+ 1 111.0553 -0.08
111.0666 C4H7N4+ 1 111.0665 0.7
112.0216 C5H6NS+ 1 112.0215 0.66
112.0394 C5H6NO2+ 1 112.0393 0.58
112.0506 C4H6N3O+ 1 112.0505 0.19
113.0056 C5H5OS+ 1 113.0056 0.33
113.0169 C4H5N2S+ 1 113.0168 0.48
113.0294 C5H7NS+ 1 113.0294 0.52
113.0584 C4H7N3O+ 1 113.0584 0.5
114.001 C4H4NOS+ 1 114.0008 1.48
114.0119 C3H4N3S+ 1 114.012 -0.92
114.0247 C4H6N2S+ 1 114.0246 0.78
114.0373 C5H8NS+ 1 114.0372 0.99
116.0276 C3H6N3S+ 1 116.0277 -1.07
117.0118 C3H5N2OS+ 1 117.0117 1.11
117.0449 C7H5N2+ 2 117.0447 1.84
118.0525 C7H6N2+ 1 118.0525 -0.5
119.0605 C7H7N2+ 1 119.0604 1.14
120.0561 H12N2O3S+ 2 120.0563 -1.62
120.0683 C7H8N2+ 1 120.0682 1.17
121.0398 C6H5N2O+ 1 121.0396 1.25
121.0633 C6H7N3+ 1 121.0634 -1.23
121.0761 C7H9N2+ 1 121.076 0.62
122.006 C6H4NS+ 1 122.0059 0.6
122.035 C5H4N3O+ 1 122.0349 1.08
122.0714 C6H8N3+ 1 122.0713 1.03
123.0138 C6H5NS+ 2 123.0137 0.88
123.0554 C6H7N2O+ 1 123.0553 0.57
124.0217 C6H6NS+ 1 124.0215 1.32
124.0507 C5H6N3O+ 1 124.0505 1.14
125.0057 C6H5OS+ 1 125.0056 1.1
125.017 C5H5N2S+ 1 125.0168 1.4
125.0294 C6H7NS+ 1 125.0294 0.15
126.0009 C5H4NOS+ 1 126.0008 0.94
126.0121 C4H4N3S+ 1 126.012 0.6
126.0248 C5H6N2S+ 1 126.0246 1.5
126.0373 C6H8NS+ 1 126.0372 0.82
126.9961 C4H3N2OS+ 1 126.9961 0.16
127.02 C4H5N3S+ 1 127.0199 0.87
127.0325 C5H7N2S+ 1 127.0324 0.27
128.0168 C5H6NOS+ 1 128.0165 2.33
128.0278 C4H6N3S+ 1 128.0277 0.67
129.0007 C5H5O2S+ 1 129.0005 1.58
129.0118 C4H5N2OS+ 1 129.0117 0.39
129.0354 C4H7N3S+ 1 129.0355 -0.69
130.0197 C4H6N2OS+ 1 130.0195 1.57
132.0557 C7H6N3+ 2 132.0556 0.81
132.989 C3H5N2S2+ 1 132.9889 0.93
133.0635 C7H7N3+ 2 133.0634 0.46
134.0713 C7H8N3+ 2 134.0713 0.2
135.0554 C7H7N2O+ 1 135.0553 0.6
135.079 C7H9N3+ 1 135.0791 -0.95
136.0217 CH12O3S2+ 2 136.0222 -4.1
136.0395 C7H6NO2+ 2 136.0393 1.66
136.0505 C6H6N3O+ 2 136.0505 0.09
136.087 C7H10N3+ 1 136.0869 0.56
137.017 C6H5N2S+ 2 137.0168 1.56
137.0345 C6H5N2O2+ 1 137.0346 -0.32
138.012 C5H4N3S+ 1 138.012 -0.4
138.0247 C6H6N2S+ 2 138.0246 0.72
138.0372 C7H8NS+ 1 138.0372 0.24
138.0662 C6H8N3O+ 1 138.0662 0.23
139.0326 C6H7N2S+ 2 139.0324 0.97
140.0041 C5H4N2OS+ 1 140.0039 1.25
140.0165 C6H6NOS+ 1 140.0165 0.63
140.0277 C5H6N3S+ 1 140.0277 0.25
140.0403 C6H8N2S+ 2 140.0403 0.35
140.0456 C5H6N3O2+ 1 140.0455 1.26
141.0118 C5H5N2OS+ 1 141.0117 0.64
141.0482 C6H9N2S+ 1 141.0481 0.6
142.0323 C6H8NOS+ 1 142.0321 1.33
144.0115 C5H6NO2S+ 1 144.0114 1
145.0637 C8H7N3+ 2 145.0634 1.59
146.0715 C8H8N3+ 2 146.0713 1.41
147.0667 C7H7N4+ 2 147.0665 1
147.0792 C8H9N3+ 2 147.0791 0.62
148.0508 C7H6N3O+ 2 148.0505 1.63
148.0632 C8H8N2O+ 2 148.0631 0.65
148.0745 C7H8N4+ 2 148.0743 0.76
149.0171 C7H5N2S+ 2 149.0168 1.98
149.0824 C7H9N4+ 2 149.0822 1.52
150.0011 C7H4NOS+ 2 150.0008 1.93
150.0246 C7H6N2S+ 2 150.0246 0.06
150.0663 C7H8N3O+ 2 150.0662 1.08
151.0326 C7H7N2S+ 2 151.0324 1.09
151.0501 C7H7N2O2+ 1 151.0502 -0.75
152.0166 C7H6NOS+ 2 152.0165 0.98
153.0482 C7H9N2S+ 2 153.0481 0.94
154.0072 C5H4N3OS+ 1 154.007 1.5
154.0325 C7H8NOS+ 1 154.0321 2.46
154.0433 C6H8N3S+ 2 154.0433 -0.35
155.0148 C5H5N3OS+ 1 155.0148 0.1
155.0275 C6H7N2OS+ 2 155.0274 0.97
156.0115 C6H6NO2S+ 1 156.0114 0.8
157.0194 C6H7NO2S+ 1 157.0192 1.27
157.0303 C5H7N3OS+ 1 157.0304 -0.6
158.0272 C6H8NO2S+ 1 158.027 1.1
159.0221 C5H7N2O2S+ 1 159.0223 -1.29
159.0666 C8H7N4+ 3 159.0665 0.42
160.0507 C8H6N3O+ 3 160.0505 0.89
160.0743 C8H8N4+ 3 160.0743 -0.11
161.0823 C8H9N4+ 3 161.0822 0.79
162.0663 C8H8N3O+ 3 162.0662 0.5
162.0902 C8H10N4+ 1 162.09 1.56
163.0326 C8H7N2S+ 4 163.0324 0.7
163.0741 C8H9N3O+ 3 163.074 0.53
164.0166 C8H6NOS+ 4 164.0165 0.91
164.0278 C7H6N3S+ 2 164.0277 0.58
164.0583 C8H8N2O2+ 2 164.058 1.59
164.082 C8H10N3O+ 2 164.0818 0.86
165.0117 C7H5N2OS+ 2 165.0117 -0.36
165.0357 C7H7N3S+ 2 165.0355 1.34
166.0435 C7H8N3S+ 2 166.0433 0.94
167.0276 C7H7N2OS+ 2 167.0274 1.2
168.0115 C7H6NO2S+ 2 168.0114 0.5
168.0228 C6H6N3OS+ 2 168.0226 0.9
168.0591 C7H10N3S+ 1 168.059 0.63
169.0431 C7H9N2OS+ 2 169.043 0.59
170.0271 C7H8NO2S+ 2 170.027 0.14
172.0507 C9H6N3O+ 3 172.0505 0.82
173.0585 C9H7N3O+ 3 173.0584 0.62
175.0615 C8H7N4O+ 4 175.0614 0.13
176.0457 C8H6N3O2+ 1 176.0455 1.35
176.0692 C8H8N4O+ 3 176.0693 -0.58
177.0119 C8H5N2OS+ 4 177.0117 0.96
177.0769 C8H9N4O+ 3 177.0771 -0.83
178.0435 C8H8N3S+ 3 178.0433 0.93
179.0275 C8H7N2OS+ 4 179.0274 0.67
180.0591 C8H10N3S+ 2 180.059 0.31
181.0431 C2H15NO4S2+ 4 181.0437 -3.1
182.0385 C7H8N3OS+ 2 182.0383 1.38
183.0222 C7H7N2O2S+ 2 183.0223 -0.35
184.018 C14H2N+ 3 184.0182 -0.74
185.0379 C7H9N2O2S+ 2 185.0379 -0.08
189.0773 C9H9N4O+ 3 189.0771 1.39
190.085 C9H10N4O+ 2 190.0849 0.67
192.0228 C8H6N3OS+ 3 192.0226 0.79
193.0069 C8H5N2O2S+ 3 193.0066 1.32
193.0545 C8H9N4S+ 4 193.0542 1.48
194.0383 C8H8N3OS+ 3 194.0383 -0.05
195.0225 C8H7N2O2S+ 3 195.0223 0.95
195.0699 C8H11N4S+ 2 195.0699 0.19
196.0541 C8H10N3OS+ 2 196.0539 1.13
197.0382 C8H9N2O2S+ 3 197.0379 1.55
205.072 C9H9N4O2+ 2 205.072 0.19
206.0284 C3H8N7S2+ 2 206.0277 3.2
206.0385 C9H8N3OS+ 3 206.0383 1.41
207.0224 C9H7N2O2S+ 3 207.0223 0.75
208.0541 C9H10N3OS+ 2 208.0539 1.11
210.0334 C8H8N3O2S+ 2 210.0332 1.31
221.0492 C9H9N4OS+ 3 221.0492 0.23
222.0336 C9H8N3O2S+ 3 222.0332 1.92
223.0647 C9H11N4OS+ 2 223.0648 -0.49
224.0488 C9H10N3O2S+ 2 224.0488 -0.2
225.0327 C2H9N8OS2+ 2 225.0335 -3.53
233.0668 C10H9N4O3+ 1 233.0669 -0.67
234.034 C12H10O3S+ 2 234.0345 -2.42
252.044 C10H10N3O3S+ 2 252.0437 0.96
PK$NUM_PEAK: 257
PK$PEAK: m/z int. rel.int.
53.0385 47227 11
54.0338 51923.5 12
55.0291 327341.1 76
56.0131 5948.8 1
56.0496 45551.6 10
57.0448 484752.5 113
57.9871 22742.2 5
58.995 58346.2 13
59.9902 45074.7 10
62.0059 33629.8 7
65.0386 75092.4 17
66.0339 63870.6 14
66.0464 8681.2 2
67.0291 9241.5 2
67.0417 24596.9 5
68.0495 495461.7 116
69.0448 572172.6 134
69.9747 28155.6 6
70.0287 8666.4 2
70.0652 25135.1 5
70.995 45068.2 10
71.0352 162209.4 38
71.9903 75781.9 17
72.0556 150783.7 35
72.998 57810.1 13
73.0107 31803.3 7
73.0397 21791.5 5
74.0059 142480.9 33
75.0137 10091 2
78.0339 11851.4 2
80.0495 617023 144
81.0448 107315.6 25
81.0573 40877.5 9
82.0288 50302.9 11
82.04 26123.8 6
82.0526 64861.2 15
82.0651 47656.6 11
82.9951 29728.4 6
83.024 36827.1 8
83.0478 10797.4 2
83.0604 7399.2 1
84.0029 28755.4 6
84.0318 32440.4 7
84.0444 41563.1 9
84.0557 520973.7 122
84.9743 60479.1 14
85.0107 827383.3 194
85.0397 406270.2 95
86.0059 136247.5 31
87.0138 34361.1 8
87.0264 22565.3 5
90.0338 39270 9
91.0417 11902.2 2
91.9623 12389.8 2
92.0495 63536.4 14
93.0448 75166.4 17
93.0573 50993.8 11
94.0285 10221.3 2
94.0401 66484.5 15
94.0527 10467.1 2
94.0652 37799.4 8
95.024 27717.4 6
95.0605 244628.2 57
96.0445 122714.9 28
96.0557 1185822.2 278
97.0108 976118.9 229
97.0397 152950.2 35
98.006 91075.8 21
98.0237 41930.8 9
98.035 33576.1 7
98.0476 95942.6 22
99.0012 124122.1 29
99.0138 257742.2 60
99.0264 99799.4 23
100.0091 88889.8 20
100.0216 586595.5 137
100.0506 1059494.2 248
101.0057 43763.4 10
101.0169 146577.2 34
102.0009 13590.4 3
102.0373 21401.2 5
105.0449 97662 22
106.0289 12723.8 2
106.0526 193237.2 45
107.0605 943855.6 221
108.0445 47816.5 11
108.0558 83093.1 19
108.0683 702736.4 164
109.0106 29586.7 6
109.051 9779.1 2
109.0761 77712.8 18
110.0059 68393.7 16
110.035 118039.5 27
110.0602 43646.7 10
110.0713 10393.1 2
111.0012 49330.5 11
111.0138 11088.9 2
111.0264 11349.1 2
111.0428 51176.7 12
111.0553 65878.9 15
111.0666 45092.6 10
112.0216 1567533.6 367
112.0394 879648.5 206
112.0506 263819.9 61
113.0056 26919.6 6
113.0169 183102 42
113.0294 104418.3 24
113.0584 27857.4 6
114.001 13341 3
114.0119 21267 4
114.0247 48497.5 11
114.0373 133518.7 31
116.0276 8571 2
117.0118 7700.7 1
117.0449 6037.4 1
118.0525 68225.1 16
119.0605 521451.7 122
120.0561 67360.9 15
120.0683 1325594.6 311
121.0398 10532.8 2
121.0633 20627.4 4
121.0761 56313.1 13
122.006 336109.9 78
122.035 28448 6
122.0714 80699.4 18
123.0138 76678.3 17
123.0554 24053.9 5
124.0217 2708303 635
124.0507 371628 87
125.0057 34155.5 8
125.017 39761.3 9
125.0294 33585.4 7
126.0009 163674.4 38
126.0121 121889.6 28
126.0248 37004.5 8
126.0373 366349 85
126.9961 29302.7 6
127.02 387694.2 90
127.0325 43305.1 10
128.0168 83015.2 19
128.0278 870162.2 204
129.0007 77577.2 18
129.0118 78114.3 18
129.0354 49320.9 11
130.0197 132720.6 31
132.0557 114916.8 26
132.989 3120874.2 732
133.0635 178555.8 41
134.0713 241194.7 56
135.0554 45975.7 10
135.079 24231.6 5
136.0217 170248 39
136.0395 28197.8 6
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//
