ACCESSION: MSBNK-Eawag-EQ366253
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
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 3662
CH$NAME: Cefadroxil
CH$NAME: 7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O5S
CH$EXACT_MASS: 363.08889
CH$SMILES: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)
CH$LINK: CAS
50370-12-2
CH$LINK: KEGG
C06878
CH$LINK: PUBCHEM
CID:2610
CH$LINK: INCHIKEY
BOEGTKLJZSQCCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2511
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 NEGATIVE
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 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 362.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0816
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$SPLASH: splash10-00y3-2910000000-fe2fe8ffe5494c373c76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
56.9805 C2HS- 1 56.9804 0.45
57.9758 CNS- 1 57.9757 1.15
59.9914 CH2NS- 1 59.9913 0.61
60.9755 CHOS- 1 60.9754 1.49
63.9625 O2S- 1 63.9624 0.96
65.9985 C3NO- 1 65.9985 -0.72
66.0351 C4H4N- 1 66.0349 2.08
67.0303 C3H3N2- 1 67.0302 1.32
70.9836 C2HNS- 1 70.9835 1.57
71.0252 C2H3N2O- 1 71.0251 2.16
71.9914 C2H2NS- 1 71.9913 1.34
72.0093 C2H2NO2- 1 72.0091 2.47
72.9755 C2HOS- 1 72.9754 1.79
72.9994 C2H3NS- 1 72.9992 3.17
73.0119 C3H5S- 1 73.0117 2.13
74.0072 C2H4NS- 1 74.007 2.92
80.0506 C5H6N- 1 80.0506 -0.16
82.0172 C3H2N2O- 1 82.0173 -0.38
83.0252 C3H3N2O- 1 83.0251 1.61
83.9914 C3H2NS- 1 83.9913 0.79
84.0092 C3H2NO2- 1 84.0091 0.93
85.0296 C4H5O2- 1 85.0295 1.26
86.0071 C3H4NS- 1 86.007 0.89
87.0025 C2H3N2S- 1 87.0022 2.5
87.9864 C2H2NOS- 1 87.9863 1.04
92.0507 C6H6N- 1 92.0506 0.95
93.0347 C6H5O- 1 93.0346 1.09
94.03 C5H4NO- 1 94.0298 1.3
95.0252 C4H3N2O- 1 95.0251 1.2
96.0456 C5H6NO- 1 96.0455 1.59
96.9992 C4H3NS- 1 96.9992 0.74
99.9864 C3H2NOS- 1 99.9863 1.22
100.0228 C4H6NS- 1 100.0226 1.66
102.0021 C3H4NOS- 1 102.0019 1.49
102.0385 C4H8NS- 1 102.0383 1.92
104.038 C6H4N2- 1 104.038 0.22
105.0346 C7H5O- 1 105.0346 0.11
105.0459 C6H5N2- 1 105.0458 1.13
107.0616 C6H7N2- 1 107.0615 1.29
108.0457 C6H6NO- 1 108.0455 1.88
109.0407 C5H5N2O- 1 109.0407 -0.61
109.0772 C6H9N2- 1 109.0771 0.99
111.0024 C4H3N2S- 1 111.0022 1.87
111.0201 C4H3N2O2- 1 111.02 1.25
111.9864 C4H2NOS- 1 111.9863 0.91
112.0229 C5H6NS- 1 112.0226 1.84
112.0405 C5H6NO2- 1 112.0404 0.7
115.0225 C5H7OS- 1 115.0223 1.31
117.0349 C8H5O- 1 117.0346 2.24
117.046 C7H5N2- 2 117.0458 1.78
118.0301 C7H4NO- 1 118.0298 1.97
119.0504 C8H7O- 1 119.0502 1.44
119.0616 C7H7N2- 1 119.0615 1.33
120.0457 C7H6NO- 1 120.0455 1.52
121.0295 C7H5O2- 1 121.0295 -0.11
121.0774 C7H9N2- 1 121.0771 2.3
122.0489 C6H6N2O- 1 122.0486 2.36
122.0613 C7H8NO- 1 122.0611 1.41
123.0454 C7H7O2- 1 123.0452 1.76
123.0567 C6H7N2O- 1 123.0564 2.87
123.999 C6H4OS- 1 123.9988 1.01
124.0227 C6H6NS- 1 124.0226 0.45
124.0407 C6H6NO2- 1 124.0404 2.08
126.0198 C5H4NO3- 1 126.0197 1.22
126.0383 C6H8NS- 1 126.0383 0.21
126.9973 C4H3N2OS- 1 126.9972 1.52
127.9814 C4H2NO2S- 1 127.9812 1.54
128.005 C4H4N2OS- 1 128.005 0.22
129.013 C4H5N2OS- 1 129.0128 1.49
131.0378 C8H5NO- 2 131.0377 0.97
132.0218 C8H4O2- 1 132.0217 1.15
132.0456 C8H6NO- 1 132.0455 0.93
132.0567 C7H6N3- 1 132.0567 -0.16
133.0297 C8H5O2- 1 133.0295 1.48
134.0614 C8H8NO- 1 134.0611 1.88
134.0724 C7H8N3- 1 134.0724 -0.08
135.0566 C7H7N2O- 1 135.0564 1.58
136.0405 C7H6NO2- 1 136.0404 0.43
137.0067 C7H5OS- 1 137.0067 0.44
137.072 C7H9N2O- 1 137.072 -0.19
138.0311 C5H4N3O2- 1 138.0309 1.23
139.0279 C6H5NO3- 1 139.0275 2.72
140.0176 C6H6NOS- 1 140.0176 0.58
142.0334 C6H8NOS- 1 142.0332 1.42
144.0457 C9H6NO- 2 144.0455 1.34
145.0411 C8H5N2O- 2 145.0407 2.37
146.025 C8H4NO2- 2 146.0248 1.9
146.0375 C9H6O2- 1 146.0373 0.9
146.0614 C9H8NO- 1 146.0611 1.73
146.0726 C8H8N3- 2 146.0724 1.71
147.0454 C9H7O2- 1 147.0452 1.61
147.0566 C8H7N2O- 2 147.0564 1.38
148.0407 C8H6NO2- 1 148.0404 2.28
149.0242 C8H5O3- 2 149.0244 -1.12
150.0562 C8H8NO2- 1 150.0561 1.12
150.0675 C7H8N3O- 2 150.0673 1.36
151.0226 C8H7OS- 1 151.0223 1.73
151.0515 C7H7N2O2- 1 151.0513 1.12
152.0179 C7H6NOS- 1 152.0176 2.31
154.0204 C6H6N2OS- 1 154.0206 -1.57
154.0298 C10H4NO- 3 154.0298 -0.11
154.9924 C5H3N2O2S- 1 154.9921 2.18
155.038 C4H11O4S- 2 155.0384 -2.47
158.0486 C9H6N2O- 2 158.0486 0.37
158.0614 C10H8NO- 2 158.0611 1.53
159.0564 C9H7N2O- 2 159.0564 -0.1
160.0408 C3H12O5S- 2 160.0411 -1.77
160.0768 C10H10NO- 2 160.0768 -0.23
161.0069 C9H5OS- 1 161.0067 1.37
162.0021 C8H4NOS- 1 162.0019 1.43
162.0148 C9H6OS- 1 162.0145 2.07
162.0441 C2H12NO5S- 2 162.0442 -0.48
162.0564 C9H8NO2- 1 162.0561 2.33
163.0226 C9H7OS- 1 163.0223 1.66
164.083 C8H10N3O- 2 164.0829 0.45
165.0668 C8H9N2O2- 1 165.067 -1.16
167.0288 C7H7N2OS- 1 167.0285 2.17
168.0364 C7H8N2OS- 1 168.0363 0.64
169.0445 C7H9N2OS- 1 169.0441 2.14
171.0566 C10H7N2O- 2 171.0564 1.48
173.0723 C10H9N2O- 2 173.072 1.7
174.0437 C9H6N2O2- 2 174.0435 1.29
175.0516 C9H7N2O2- 2 175.0513 1.94
178.0623 C8H8N3O2- 2 178.0622 0.39
181.0443 C8H9N2OS- 1 181.0441 1.06
182.0281 C8H8NO2S- 1 182.0281 -0.29
184.0516 C10H6N3O- 2 184.0516 -0.25
185.0597 C10H7N3O- 2 185.0595 1.35
187.0514 C10H7N2O2- 2 187.0513 0.42
188.0179 C10H6NOS- 1 188.0176 1.87
188.0356 C10H6NO3- 2 188.0353 1.4
189.0435 C10H7NO3- 1 189.0431 1.63
189.0671 C10H9N2O2- 2 189.067 1.05
196.0304 C8H8N2O2S- 1 196.0312 -3.91
197.0393 C8H9N2O2S- 2 197.039 1.41
197.0596 C11H7N3O- 2 197.0595 0.45
197.0721 C12H9N2O- 2 197.072 0.17
198.0803 C6H16NO4S- 2 198.0806 -1.43
198.0925 C13H12NO- 2 198.0924 0.57
203.0463 C10H7N2O3- 1 203.0462 0.51
204.0125 C10H6NO2S- 1 204.0125 -0.01
205.0621 C10H9N2O3- 1 205.0619 1.19
206.0283 C10H8NO2S- 1 206.0281 0.71
209.0725 C7H15NO4S- 2 209.0727 -1.23
211.088 C13H11N2O- 1 211.0877 1.48
213.1036 C13H13N2O- 1 213.1033 1.14
214.0878 C13H12NO2- 2 214.0874 1.95
215.0466 C11H7N2O3- 1 215.0462 1.69
216.0542 C11H8N2O3- 1 216.054 0.83
221.0391 C10H9N2O2S- 1 221.039 0.26
222.08 C14H10N2O- 2 222.0799 0.53
223.088 C14H11N2O- 1 223.0877 1.41
224.0505 C9H10N3O2S- 2 224.0499 2.72
224.0833 C13H10N3O- 3 224.0829 1.49
224.0959 C14H12N2O- 1 224.0955 1.69
227.0827 C13H11N2O2- 1 227.0826 0.26
229.0986 C13H13N2O2- 1 229.0983 1.65
232.0076 C11H6NO3S- 1 232.0074 0.87
232.0729 C11H10N3O3- 1 232.0728 0.58
239.0832 C14H11N2O2- 1 239.0826 2.71
240.1147 C14H14N3O- 2 240.1142 1.98
241.0987 C14H13N2O2- 1 241.0983 1.94
249.0345 C11H9N2O3S- 1 249.0339 2.22
253.0623 C14H9N2O3- 1 253.0619 1.76
255.0778 C14H11N2O3- 1 255.0775 1
258.0588 C14H12NO2S- 1 258.0594 -2.41
267.0779 C15H11N2O3- 1 267.0775 1.36
268.0859 C15H12N2O3- 1 268.0853 2.01
274.054 C14H12NO3S- 1 274.0543 -1.16
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
50.0036 1923.1 3
56.9805 14437.4 24
57.9758 43179.1 72
59.9914 2395.2 4
60.9755 46834.6 78
63.9625 2737.8 4
65.9985 5389.6 9
66.0351 1942 3
67.0303 21983.2 36
70.9836 8423.8 14
71.0252 9694.4 16
71.9914 6160.9 10
72.0093 48846.7 81
72.9755 1851 3
72.9994 10214.5 17
73.0119 5587.4 9
74.0072 15497.7 25
80.0506 1524.7 2
82.0172 1393.5 2
83.0252 36126.8 60
83.9914 15828.7 26
84.0092 203458.9 340
85.0296 2966.8 4
86.0071 14864.8 24
87.0025 1527.3 2
87.9864 6528.2 10
92.0507 18927 31
93.0347 311501.8 520
94.03 1610.5 2
95.0252 44275.9 73
96.0456 2629.5 4
96.9992 44412.9 74
99.9864 45843.8 76
100.0228 7120.5 11
102.0021 5628 9
102.0385 2441.3 4
104.038 2246.7 3
105.0346 2127.4 3
105.0459 13198 22
107.0616 161745.4 270
108.0457 10133 16
109.0407 3141.2 5
109.0772 35604.7 59
111.0024 27825.4 46
111.0201 93739.4 156
111.9864 8299.2 13
112.0229 64401.4 107
112.0405 10288 17
115.0225 1300.8 2
117.0349 70903.8 118
117.046 103574.1 173
118.0301 136024.8 227
119.0504 172589 288
119.0616 80751.7 134
120.0457 597784.6 999
121.0295 2022.7 3
121.0774 5168.9 8
122.0489 6516.5 10
122.0613 2481.9 4
123.0454 43141.3 72
123.0567 6033.7 10
123.999 2213.3 3
124.0227 23363.9 39
124.0407 2648.7 4
126.0198 2934.8 4
126.0383 12207.6 20
126.9973 15309.1 25
127.9814 14373 24
128.005 1929.6 3
129.013 121094.4 202
131.0378 50355.8 84
132.0218 11989.9 20
132.0456 46312.5 77
132.0567 10388.1 17
133.0297 69303 115
134.0614 52191 87
134.0724 5626.8 9
135.0566 295423.4 493
136.0405 6322.9 10
137.0067 29840.2 49
137.072 7431.3 12
138.0311 26048.8 43
139.0279 2434 4
140.0176 6624.7 11
142.0334 57803.4 96
144.0457 135408 226
145.0411 2772.9 4
146.025 8066.8 13
146.0375 1942.2 3
146.0614 31153 52
146.0726 5021.1 8
147.0454 19660.7 32
147.0566 11377.6 19
148.0407 41629.2 69
149.0242 1319.1 2
150.0562 10798.6 18
150.0675 5587 9
151.0226 13152.7 21
151.0515 8028.8 13
152.0179 17098.4 28
154.0204 1891.8 3
154.0298 1802.5 3
154.9924 45255.2 75
155.038 3286 5
158.0486 12761.5 21
158.0614 2193.8 3
159.0564 2157.6 3
160.0408 11120.9 18
160.0768 2167 3
161.0069 13873.1 23
162.0021 2065.6 3
162.0148 26047.8 43
162.0441 12031.4 20
162.0564 5200.7 8
163.0226 9551.9 15
164.083 1970.4 3
165.0668 1414.8 2
167.0288 7801.6 13
168.0364 7729.9 12
169.0445 41991.2 70
171.0566 36011.7 60
173.0723 8953.2 14
174.0437 1799 3
175.0516 7859.5 13
178.0623 5671.3 9
181.0443 2195.4 3
182.0281 6661.8 11
184.0516 11529.7 19
185.0597 13708.2 22
187.0514 15671.3 26
188.0179 40787.5 68
188.0356 112323.6 187
189.0435 141194.2 235
189.0671 80696.4 134
196.0304 1465.9 2
197.0393 19988.6 33
197.0596 15567.8 26
197.0721 3187.5 5
198.0803 6044.5 10
198.0925 8272.3 13
203.0463 2864.5 4
204.0125 1847.2 3
205.0621 130157.8 217
206.0283 36734.6 61
209.0725 5653.7 9
211.088 29389.8 49
213.1036 21468.2 35
214.0878 6756.1 11
215.0466 41545.9 69
216.0542 12275.2 20
221.0391 1503.4 2
222.08 2744.4 4
223.088 75339.3 125
224.0505 1858 3
224.0833 8385.4 14
224.0959 25030.9 41
227.0827 2322.6 3
229.0986 2214.1 3
232.0076 12908.3 21
232.0729 6572.3 10
239.0832 18523.3 30
240.1147 2026.3 3
241.0987 6736.1 11
249.0345 18969.5 31
253.0623 7685.6 12
255.0778 3442.6 5
258.0588 2081.3 3
267.0779 7165.3 11
268.0859 21355.5 35
274.054 4093.8 6
//
