ACCESSION: MSBNK-Eawag-EQ366251
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0a59-0490000000-f56bdeb76f656c358824
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 0.46
67.0303 C3H3N2- 1 67.0302 1.62
72.0093 C2H2NO2- 1 72.0091 2.47
84.0091 C3H2NO2- 1 84.0091 0.22
87.9864 C2H2NOS- 1 87.9863 1.38
93.0347 C6H5O- 1 93.0346 0.88
96.9993 C4H3NS- 1 96.9992 1.04
100.0227 C4H6NS- 1 100.0226 0.36
100.0406 C4H6NO2- 1 100.0404 2.08
107.0616 C6H7N2- 1 107.0615 1.57
109.0773 C6H9N2- 1 109.0771 1.27
111.0202 C4H3N2O2- 1 111.02 1.61
112.0229 C5H6NS- 1 112.0226 1.84
117.046 C7H5N2- 2 117.0458 1.78
118.03 C7H4NO- 1 118.0298 1.38
119.0504 C8H7O- 1 119.0502 1.19
119.0615 C7H7N2- 1 119.0615 0.49
120.0457 C7H6NO- 1 120.0455 1.44
124.0227 C6H6NS- 1 124.0226 0.7
124.0402 C6H6NO2- 1 124.0404 -1.55
126.0199 C5H4NO3- 1 126.0197 1.61
129.013 C4H5N2OS- 1 129.0128 1.49
131.0374 C8H5NO- 2 131.0377 -2.38
132.0456 C8H6NO- 1 132.0455 1.16
132.0568 C7H6N3- 2 132.0567 0.9
133.0296 C8H5O2- 1 133.0295 0.5
134.0726 C7H8N3- 2 134.0724 1.78
135.0566 C7H7N2O- 1 135.0564 1.73
136.0405 C7H6NO2- 1 136.0404 0.65
137.0068 C7H5OS- 1 137.0067 0.66
138.0311 C5H4N3O2- 1 138.0309 1.16
139.0274 C6H5NO3- 1 139.0275 -0.59
140.0354 C6H6NO3- 1 140.0353 0.81
142.0333 C6H8NOS- 1 142.0332 0.43
144.0452 C9H6NO- 2 144.0455 -2.13
147.0566 C8H7N2O- 2 147.0564 1.59
148.0407 C8H6NO2- 1 148.0404 2.15
150.0566 C8H8NO2- 1 150.0561 3.65
150.0675 C7H8N3O- 2 150.0673 1.7
151.0514 C7H7N2O2- 1 151.0513 0.92
152.0177 C7H6NOS- 1 152.0176 1.13
154.9924 C5H3N2O2S- 1 154.9921 2.18
156.0128 C6H6NO2S- 1 156.0125 2.1
158.0488 C9H6N2O- 2 158.0486 1.64
162.0679 C2H14N2O4S- 3 162.068 -0.23
163.0516 C8H7N2O2- 2 163.0513 1.71
164.083 C8H10N3O- 2 164.0829 0.15
165.0672 C8H9N2O2- 1 165.067 1.45
169.0444 C7H9N2OS- 1 169.0441 1.67
170.0284 C7H8NO2S- 1 170.0281 1.39
171.0565 C10H7N2O- 2 171.0564 0.43
173.0721 C10H9N2O- 2 173.072 0.42
175.0515 C9H7N2O2- 2 175.0513 1.02
178.0624 C8H8N3O2- 2 178.0622 1.07
181.0446 C8H9N2OS- 1 181.0441 2.5
182.0284 C8H8NO2S- 1 182.0281 1.3
185.0597 C10H7N3O- 2 185.0595 1.35
187.0516 C10H7N2O2- 2 187.0513 1.65
188.0355 C10H6NO3- 2 188.0353 1.13
189.0672 C10H9N2O2- 2 189.067 1.21
190.0624 C9H8N3O2- 2 190.0622 1.1
191.0464 C9H7N2O3- 1 191.0462 1.07
191.0698 C9H9N3O2- 1 191.07 -1.39
196.0076 C8H6NO3S- 2 196.0074 1.24
196.0549 C8H10N3OS- 1 196.055 -0.44
197.0393 C8H9N2O2S- 2 197.039 1.41
197.0593 C11H7N3O- 2 197.0595 -0.66
198.0924 C13H12NO- 2 198.0924 0.01
203.0466 C10H7N2O3- 1 203.0462 1.99
205.0622 C10H9N2O3- 1 205.0619 1.73
206.0283 C10H8NO2S- 1 206.0281 0.91
213.1038 C13H13N2O- 1 213.1033 2.17
215.0466 C11H7N2O3- 1 215.0462 1.83
216.0543 C11H8N2O3- 1 216.054 1.06
217.062 C11H9N2O3- 1 217.0619 0.71
221.0397 C10H9N2O2S- 1 221.039 3.11
223.0551 C10H11N2O2S- 1 223.0547 1.87
224.0503 C9H10N3O2S- 2 224.0499 1.6
227.0829 C13H11N2O2- 1 227.0826 1.49
229.0981 C13H13N2O2- 1 229.0983 -0.57
232.0077 C11H6NO3S- 1 232.0074 1.43
232.0731 C11H10N3O3- 2 232.0728 1.36
239.0829 C14H11N2O2- 1 239.0826 1.38
240.1146 C14H14N3O- 2 240.1142 1.68
241.0988 C14H13N2O2- 1 241.0983 2.15
242.0829 C14H12NO3- 1 242.0823 2.49
249.0343 C11H9N2O3S- 1 249.0339 1.38
255.078 C14H11N2O3- 1 255.0775 1.9
256.1093 C14H14N3O2- 2 256.1092 0.62
257.093 C14H13N2O3- 1 257.0932 -0.49
258.0598 C14H12NO2S- 1 258.0594 1.5
267.078 C15H11N2O3- 1 267.0775 1.93
268.0856 C15H12N2O3- 1 268.0853 0.97
272.1046 C14H14N3O3- 2 272.1041 1.78
274.0548 C14H12NO3S- 1 274.0543 1.72
275.0863 C14H15N2O2S- 1 275.086 1.19
284.1046 C15H14N3O3- 1 284.1041 1.81
291.0813 C14H15N2O3S- 1 291.0809 1.59
301.0656 C15H13N2O3S- 1 301.0652 1.31
318.0922 C15H16N3O3S- 1 318.0918 1.33
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
57.9757 13249.1 7
67.0303 2105.2 1
72.0093 5389.5 3
84.0091 72197.2 43
87.9864 6131.6 3
93.0347 20947.5 12
96.9993 11267.1 6
100.0227 14497.2 8
100.0406 2157.5 1
107.0616 22359.8 13
109.0773 3649.9 2
111.0202 55202.2 33
112.0229 359775.7 215
117.046 2025.4 1
118.03 36402.2 21
119.0504 19699.8 11
119.0615 54298.9 32
120.0457 389179.1 232
124.0227 6206.7 3
124.0402 1727.9 1
126.0199 15172.9 9
129.013 42427.2 25
131.0374 2647.9 1
132.0456 7390 4
132.0568 3648.6 2
133.0296 6637.7 3
134.0726 1850.3 1
135.0566 397649.5 237
136.0405 2607.9 1
137.0068 2674.4 1
138.0311 12267.1 7
139.0274 1882.6 1
140.0354 19696.1 11
142.0333 7085.5 4
144.0452 1704.6 1
147.0566 1698.7 1
148.0407 21848 13
150.0566 1714.2 1
150.0675 14185.7 8
151.0514 18104 10
152.0177 13806.7 8
154.9924 36886.4 22
156.0128 375529.5 224
158.0488 2592.5 1
162.0679 3318.3 1
163.0516 125761.5 75
164.083 2710.3 1
165.0672 20807.3 12
169.0444 29470.3 17
170.0284 2890.8 1
171.0565 5429.9 3
173.0721 1691.5 1
175.0515 30739.7 18
178.0624 5534 3
181.0446 10429.5 6
182.0284 40854.8 24
185.0597 15535.7 9
187.0516 2801.4 1
188.0355 41913.5 25
189.0672 102838 61
190.0624 46064.5 27
191.0464 3119.2 1
191.0698 2595.1 1
196.0076 37908.3 22
196.0549 2656.9 1
197.0393 36811.8 22
197.0593 3211.2 1
198.0924 1869.7 1
203.0466 16298.1 9
205.0622 1670543.2 999
206.0283 68386.6 40
213.1038 24144.2 14
215.0466 43637.5 26
216.0543 2572.9 1
217.062 16169.4 9
221.0397 10951.6 6
223.0551 370845.3 221
224.0503 189938.9 113
227.0829 26066.8 15
229.0981 3042.1 1
232.0077 43753.4 26
232.0731 105911.9 63
239.0829 6590.2 3
240.1146 250178.4 149
241.0988 58970.1 35
242.0829 2847 1
249.0343 396012.6 236
255.078 3114.9 1
256.1093 19187.3 11
257.093 3392.7 2
258.0598 60244.2 36
267.078 33332.2 19
268.0856 58998 35
272.1046 43433.9 25
274.0548 35414.3 21
275.0863 28879.5 17
284.1046 1585670.8 948
291.0813 203524.4 121
301.0656 171544 102
318.0922 254752.8 152
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