ACCESSION: MSBNK-Eawag-EQ366307
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-067i-9200000000-1f1ca573de60c27e7994
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
51.023 C4H3+ 1 51.0229 1.64
52.0183 C3H2N+ 1 52.0182 1.82
52.0309 C4H4+ 1 52.0308 1.89
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 1.3
54.0339 C3H4N+ 1 54.0338 1.19
55.0291 C2H3N2+ 1 55.0291 1.19
56.0131 C2H2NO+ 1 56.0131 0.71
56.037 C2H4N2+ 1 56.0369 1.44
56.0495 C3H6N+ 1 56.0495 0.97
56.9794 C2HS+ 1 56.9793 0.92
57.0448 C2H5N2+ 1 57.0447 1.15
57.9747 CNS+ 1 57.9746 1.1
57.9872 C2H2S+ 1 57.9872 1.16
58.9825 CHNS+ 1 58.9824 1.16
58.9951 C2H3S+ 1 58.995 1.06
59.9665 COS+ 1 59.9664 0.72
59.9903 CH2NS+ 1 59.9902 1.06
62.0059 CH4NS+ 1 62.0059 0.38
63.023 C5H3+ 1 63.0229 1.01
63.9437 S2+ 1 63.9436 1.35
64.0182 C4H2N+ 1 64.0182 0.23
64.0308 C5H4+ 1 64.0308 0.91
65.0386 C5H5+ 1 65.0386 0.98
66.0339 C4H4N+ 1 66.0338 1.13
66.0464 C5H6+ 1 66.0464 0.58
67.0292 C3H3N2+ 1 67.0291 1.13
67.0417 C4H5N+ 1 67.0417 0.89
68.037 C3H4N2+ 1 68.0369 0.89
68.0495 C4H6N+ 1 68.0495 0.8
68.9794 C3HS+ 1 68.9793 0.62
69.0448 C3H5N2+ 1 69.0447 0.8
69.9747 C2NS+ 1 69.9746 1.05
69.9872 C3H2S+ 1 69.9872 0.82
70.0288 C3H4NO+ 1 70.0287 0.14
70.0652 C4H8N+ 1 70.0651 1.35
70.9824 C2HNS+ 1 70.9824 0.26
70.9951 C3H3S+ 1 70.995 0.74
71.0353 CH3N4+ 1 71.0352 0.53
71.9903 C2H2NS+ 1 71.9902 0.6
72.0029 C3H4S+ 1 72.0028 0.52
72.9981 C2H3NS+ 1 72.9981 0.66
73.0107 C3H5S+ 1 73.0106 0.58
74.0059 C2H4NS+ 1 74.0059 0.32
75.0138 C2H5NS+ 1 75.0137 0.38
76.0182 C5H2N+ 1 76.0182 0.98
78.0339 C5H4N+ 1 78.0338 0.83
79.0292 C4H3N2+ 1 79.0291 1.33
79.0417 C5H5N+ 1 79.0417 0.75
80.0495 C5H6N+ 1 80.0495 0.55
81.0448 C4H5N2+ 1 81.0447 1.05
81.0574 C5H7N+ 1 81.0573 0.73
82.0526 C4H6N2+ 1 82.0525 0.49
82.0652 C5H8N+ 1 82.0651 0.54
82.995 C4H3S+ 1 82.995 0.39
83.024 C3H3N2O+ 1 83.024 0.61
83.0478 C3H5N3+ 1 83.0478 0.26
83.9903 C3H2NS+ 1 83.9902 1.11
84.0029 C4H4S+ 1 84.0028 1.16
84.0319 C3H4N2O+ 1 84.0318 0.78
84.0445 C4H6NO+ 1 84.0444 0.95
84.0557 C3H6N3+ 1 84.0556 1.15
85.0107 C4H5S+ 1 85.0106 0.73
86.0059 C3H4NS+ 1 86.0059 0.62
87.0137 C3H5NS+ 1 87.0137 -0.59
90.0338 C6H4N+ 1 90.0338 -0.17
91.0418 C6H5N+ 1 91.0417 1.31
91.9624 CH2NS2+ 1 91.9623 1.11
92.0369 C5H4N2+ 1 92.0369 0.11
92.0496 C6H6N+ 1 92.0495 1.24
93.0449 C5H5N2+ 1 93.0447 1.56
93.0574 C6H7N+ 1 93.0573 1.07
94.0286 C5H4NO+ 1 94.0287 -1.28
94.0403 C4H4N3+ 1 94.04 3.15
94.0527 C5H6N2+ 1 94.0525 1.49
94.9952 C5H3S+ 1 94.995 1.71
95.0605 C5H7N2+ 1 95.0604 1.21
95.9904 C4H2NS+ 1 95.9902 1.5
96.0445 C5H6NO+ 1 96.0444 0.93
96.0557 C4H6N3+ 1 96.0556 0.8
97.0108 C5H5S+ 1 97.0106 1.37
97.0398 C4H5N2O+ 1 97.0396 1.76
97.9934 C3H2N2S+ 1 97.9933 1.12
98.006 C4H4NS+ 1 98.0059 1.26
99.0012 C3H3N2S+ 1 99.0011 0.95
99.0138 C4H5NS+ 1 99.0137 1.09
100.0091 C3H4N2S+ 1 100.009 0.99
100.0216 C4H6NS+ 1 100.0215 0.13
101.0057 C4H5OS+ 1 101.0056 1.07
101.0169 C3H5N2S+ 1 101.0168 0.93
105.0449 C6H5N2+ 1 105.0447 1.48
106.0527 C6H6N2+ 1 106.0525 1.04
107.0605 C6H7N2+ 1 107.0604 0.89
108.0556 C5H6N3+ 1 108.0556 -0.22
108.0683 C6H8N2+ 1 108.0682 1.3
108.9981 C5H3NS+ 1 108.9981 0.72
109.0108 C6H5S+ 1 109.0106 1.12
109.0764 C6H9N2+ 1 109.076 3.17
110.006 C5H4NS+ 1 110.0059 1.03
110.0602 C6H8NO+ 1 110.06 1.54
111.0012 C4H3N2S+ 1 111.0011 0.58
111.0139 C5H5NS+ 1 111.0137 1.16
111.0316 C5H5NO2+ 1 111.0315 0.81
112.0217 C5H6NS+ 1 112.0215 1.1
112.0394 C5H6NO2+ 1 112.0393 0.85
113.0169 C4H5N2S+ 1 113.0168 0.66
117.0448 C7H5N2+ 2 117.0447 0.99
118.0527 C7H6N2+ 2 118.0525 1.36
119.0605 C7H7N2+ 1 119.0604 1.3
120.0563 H12N2O3S+ 1 120.0563 -0.29
120.0683 C7H8N2+ 1 120.0682 1.17
121.0397 C6H5N2O+ 1 121.0396 0.92
122.006 C6H4NS+ 2 122.0059 1.09
123.0138 C6H5NS+ 1 123.0137 0.39
124.0091 C5H4N2S+ 1 124.009 0.96
124.0218 C6H6NS+ 1 124.0215 1.88
124.0395 C6H6NO2+ 1 124.0393 1.73
125.0169 C5H5N2S+ 1 125.0168 0.44
126.0124 C4H4N3S+ 1 126.012 2.58
126.0375 C6H8NS+ 1 126.0372 2.8
128.016 C5H6NOS+ 1 128.0165 -3.52
128.0277 C4H6N3S+ 1 128.0277 0.04
132.0558 C7H6N3+ 2 132.0556 1.56
132.9891 C3H5N2S2+ 1 132.9889 1.83
133.0636 C7H7N3+ 2 133.0634 0.84
134.0059 C7H4NS+ 2 134.0059 0.32
134.0715 C7H8N3+ 2 134.0713 1.61
135.0556 C7H7N2O+ 1 135.0553 2.3
137.0171 C6H5N2S+ 2 137.0168 2.22
138.0251 C6H6N2S+ 3 138.0246 3.69
139.0327 C6H7N2S+ 2 139.0324 1.83
164.0285 CH12N2O3S2+ 4 164.0284 0.58
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
50.0152 58331.6 55
51.023 125598.9 119
52.0183 40122.8 38
52.0309 20887.5 19
53.0023 50978 48
53.0386 712919.2 679
53.9975 22161.8 21
54.0339 247417.1 235
55.0291 787871.6 750
56.0131 10706.6 10
56.037 18906 18
56.0495 98307.1 93
56.9794 116513.3 111
57.0448 229180.5 218
57.9747 171177 163
57.9872 341255.2 325
58.9825 63061.8 60
58.9951 366488.6 349
59.9665 92352.9 88
59.9903 192183.8 183
62.0059 24358 23
63.023 90156 85
63.9437 9581.4 9
64.0182 51795.9 49
64.0308 18501.5 17
65.0386 272808.7 260
66.0339 781260.4 744
66.0464 50943.4 48
67.0292 82196.5 78
67.0417 155797.9 148
68.037 66248.8 63
68.0495 357148 340
68.9794 225979 215
69.0448 428248.6 408
69.9747 112134.8 106
69.9872 8301.3 7
70.0288 24934.9 23
70.0652 5919.2 5
70.9824 49419.5 47
70.9951 424116.4 404
71.0353 29231.4 27
71.9903 172671.3 164
72.0029 66115 63
72.9981 424524.2 404
73.0107 39408.6 37
74.0059 125846.8 119
75.0138 39466.7 37
76.0182 8853.5 8
78.0339 286926.8 273
79.0292 9307.6 8
79.0417 112976.6 107
80.0495 1048144.1 999
81.0448 172428.3 164
81.0574 41706.4 39
82.0526 320928.2 305
82.0652 22229.6 21
82.995 81571.1 77
83.024 40400.9 38
83.0478 38634.8 36
83.9903 73849.2 70
84.0029 77845 74
84.0319 116004.1 110
84.0445 134879.1 128
84.0557 131814.4 125
85.0107 424274.2 404
86.0059 162495.8 154
87.0137 6540 6
90.0338 67026.3 63
91.0418 84663.1 80
91.9624 77169.8 73
92.0369 36544 34
92.0496 102851.3 98
93.0449 236883.4 225
93.0574 54763.7 52
94.0286 5219.6 4
94.0403 21541.1 20
94.0527 16594.8 15
94.9952 51556.8 49
95.0605 193742.9 184
95.9904 24953.1 23
96.0445 277901.9 264
96.0557 166236.2 158
97.0108 622735.1 593
97.0398 45298 43
97.9934 56723.8 54
98.006 62556.2 59
99.0012 227822.3 217
99.0138 204733.2 195
100.0091 83552.5 79
100.0216 42660 40
101.0057 22970 21
101.0169 56498.2 53
105.0449 194296.5 185
106.0527 265700.2 253
107.0605 958102.1 913
108.0556 7303.2 6
108.0683 101583.7 96
108.9981 8773.9 8
109.0108 8112.1 7
109.0764 16210.4 15
110.006 188587.7 179
110.0602 20343.3 19
111.0012 31147.4 29
111.0139 5561.5 5
111.0316 18624 17
112.0217 150696.6 143
112.0394 179022.4 170
113.0169 11583.2 11
117.0448 5501 5
118.0527 52334 49
119.0605 649232.4 618
120.0563 16242.6 15
120.0683 24100.6 22
121.0397 7461.9 7
122.006 130104.8 124
123.0138 58840.9 56
124.0091 21422.4 20
124.0218 36337 34
124.0395 5292.1 5
125.0169 9473.2 9
126.0124 7164.9 6
126.0375 7252 6
128.016 5213.9 4
128.0277 8117.4 7
132.0558 25593.2 24
132.9891 73444.4 70
133.0636 10014.7 9
134.0059 5656.1 5
134.0715 27013 25
135.0556 7206.8 6
137.0171 30191.1 28
138.0251 6247.9 5
139.0327 22206.2 21
164.0285 4929.3 4
//
