ACCESSION: MSBNK-Eawag-EQ366255
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00xu-4900000000-274ee373e8894abedcb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
55.0189 C3H3O- 1 55.0189 0.03
56.9805 C2HS- 1 56.9804 0.8
57.9758 CNS- 1 57.9757 1.15
58.996 C2H3S- 1 58.9961 -1.27
59.9914 CH2NS- 1 59.9913 0.44
60.9754 CHOS- 1 60.9754 1.32
63.9625 O2S- 1 63.9624 1.43
64.0193 C4H2N- 1 64.0193 0.58
65.0146 C3HN2- 1 65.0145 1.67
65.0398 C5H5- 1 65.0397 1.79
65.9986 C3NO- 1 65.9985 1.71
66.035 C4H4N- 1 66.0349 0.56
67.0302 C3H3N2- 1 67.0302 1.17
70.9837 C2HNS- 1 70.9835 2.27
70.9962 C3H3S- 1 70.9961 1.2
71.0252 C2H3N2O- 1 71.0251 2.02
71.9915 C2H2NS- 1 71.9913 2.31
72.0093 C2H2NO2- 1 72.0091 2.47
72.9755 C2HOS- 1 72.9754 1.38
72.9994 C2H3NS- 1 72.9992 2.76
73.0119 C3H5S- 1 73.0117 1.58
74.0072 C2H4NS- 1 74.007 2.52
74.9912 C2H3OS- 1 74.991 1.88
77.0397 C6H5- 1 77.0397 0.99
78.0351 C5H4N- 1 78.0349 1.89
80.0507 C5H6N- 1 80.0506 1.84
81.9758 C3NS- 1 81.9757 1.05
82.0173 C3H2N2O- 1 82.0173 0.84
83.0252 C3H3N2O- 1 83.0251 1.49
83.9914 C3H2NS- 1 83.9913 1.15
84.0092 C3H2NO2- 1 84.0091 0.69
86.0071 C3H4NS- 1 86.007 1.7
87.0025 C2H3N2S- 1 87.0022 2.61
87.9864 C2H2NOS- 1 87.9863 1.16
90.0351 C6H4N- 1 90.0349 1.64
92.0507 C6H6N- 1 92.0506 1.93
93.0347 C6H5O- 1 93.0346 1.09
94.0298 C5H4NO- 1 94.0298 -0.18
95.0252 C4H3N2O- 1 95.0251 1.2
95.0504 C6H7O- 1 95.0502 1.49
96.9993 C4H3NS- 1 96.9992 1.25
98.0071 C4H4NS- 1 98.007 0.68
99.9864 C3H2NOS- 1 99.9863 1.12
104.0382 C6H4N2- 1 104.038 1.57
105.0348 C7H5O- 1 105.0346 1.63
105.0458 C6H5N2- 1 105.0458 -0.11
106.0426 C7H6O- 1 106.0424 1.67
107.0616 C6H7N2- 1 107.0615 1.29
108.0457 C6H6NO- 1 108.0455 1.78
109.0772 C6H9N2- 1 109.0771 0.62
111.0025 C4H3N2S- 1 111.0022 2.14
111.0201 C4H3N2O2- 1 111.02 1.16
111.9865 C4H2NOS- 1 111.9863 2.34
112.0227 C5H6NS- 1 112.0226 0.86
116.051 C8H6N- 1 116.0506 3.25
117.0348 C8H5O- 1 117.0346 1.89
117.046 C7H5N2- 2 117.0458 1.61
118.0301 C7H4NO- 1 118.0298 1.97
119.0504 C8H7O- 1 119.0502 1.27
120.0457 C7H6NO- 1 120.0455 1.52
121.0296 C7H5O2- 1 121.0295 0.47
121.0409 C6H5N2O- 1 121.0407 1.27
121.0774 C7H9N2- 1 121.0771 1.97
122.0489 C6H6N2O- 1 122.0486 2.77
123.0453 C7H7O2- 1 123.0452 1.52
123.9988 C6H4OS- 1 123.9988 -0.36
124.0227 C6H6NS- 1 124.0226 0.61
125.0066 C6H5OS- 1 125.0067 -0.31
126.0385 C6H8NS- 1 126.0383 1.56
126.9973 C4H3N2OS- 1 126.9972 1.2
129.0132 C4H5N2OS- 1 129.0128 3.04
129.0348 C9H5O- 1 129.0346 1.95
131.0378 C8H5NO- 2 131.0377 1.2
132.0219 C8H4O2- 1 132.0217 1.3
132.0458 C8H6NO- 1 132.0455 2.52
132.0569 C7H6N3- 2 132.0567 1.43
133.0297 C8H5O2- 1 133.0295 1.11
133.041 C7H5N2O- 2 133.0407 1.91
134.0613 C8H8NO- 1 134.0611 1.36
135.0566 C7H7N2O- 1 135.0564 1.58
137.0068 C7H5OS- 1 137.0067 0.88
140.0178 C6H6NOS- 1 140.0176 1.73
142.0334 C6H8NOS- 1 142.0332 1.21
144.0457 C9H6NO- 2 144.0455 1.27
146.0378 C9H6O2- 1 146.0373 3.3
146.0615 C9H8NO- 1 146.0611 2.28
147.0455 C9H7O2- 1 147.0452 2.29
147.9991 C8H4OS- 1 147.9988 1.66
148.0407 C8H6NO2- 1 148.0404 2.08
149.007 C8H5OS- 1 149.0067 2.02
149.0247 C8H5O3- 1 149.0244 2.1
151.0226 C8H7OS- 1 151.0223 1.86
154.0209 C6H6N2OS- 1 154.0206 2
154.9925 C5H3N2O2S- 1 154.9921 2.96
155.0379 C4H11O4S- 2 155.0384 -2.92
159.0566 C9H7N2O- 2 159.0564 1.28
160.0412 C3H12O5S- 2 160.0411 0.48
161.0068 C9H5OS- 1 161.0067 0.94
162.0024 C8H4NOS- 1 162.0019 3.03
167.0288 C7H7N2OS- 1 167.0285 2.17
171.0567 C10H7N2O- 2 171.0564 1.6
172.0406 C10H6NO2- 3 172.0404 1.21
176.0174 C9H6NOS- 1 176.0176 -0.9
181.0536 C12H7NO- 2 181.0533 1.48
184.0519 C10H6N3O- 2 184.0516 1.49
188.0355 C10H6NO3- 2 188.0353 0.76
189.0435 C10H7NO3- 1 189.0431 2.05
195.0565 C12H7N2O- 2 195.0564 0.53
197.0723 C12H9N2O- 2 197.072 1.13
211.0881 C13H11N2O- 1 211.0877 1.72
222.08 C14H10N2O- 2 222.0799 0.44
223.0877 C14H11N2O- 1 223.0877 0.06
224.0828 C13H10N3O- 2 224.0829 -0.52
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
50.0036 17189.2 31
55.0189 7993.4 14
56.9805 51411.5 93
57.9758 73893 134
58.996 1642.6 2
59.9914 5165.9 9
60.9754 75147.1 136
63.9625 1908.7 3
64.0193 1563.8 2
65.0146 11299.1 20
65.0398 2308.9 4
65.9986 11368 20
66.035 2554.2 4
67.0302 19335.5 35
70.9837 31010.5 56
70.9962 2527 4
71.0252 2105.9 3
71.9915 20709.4 37
72.0093 11205 20
72.9755 2768.1 5
72.9994 33537.2 61
73.0119 2804.3 5
74.0072 31824.1 57
74.9912 7326.1 13
77.0397 2543.3 4
78.0351 2383.4 4
80.0507 7395.8 13
81.9758 5317 9
82.0173 1626.9 2
83.0252 45672.4 83
83.9914 13684.1 24
84.0092 21745.5 39
86.0071 6447.9 11
87.0025 1949.2 3
87.9864 2300.6 4
90.0351 5588.6 10
92.0507 12973.4 23
93.0347 297258.8 541
94.0298 1714.9 3
95.0252 21521.3 39
95.0504 32796.2 59
96.9993 40931.3 74
98.0071 2429.7 4
99.9864 41212.2 75
104.0382 1839.3 3
105.0348 2105.6 3
105.0458 9676.6 17
106.0426 1828.9 3
107.0616 128428.4 233
108.0457 12401.3 22
109.0772 15006.1 27
111.0025 7027.3 12
111.0201 22005.9 40
111.9865 1568.7 2
112.0227 2163.8 3
116.051 2989.5 5
117.0348 176578.2 321
117.046 16423.7 29
118.0301 136039.7 247
119.0504 174898.1 318
120.0457 548470.1 999
121.0296 7153 13
121.0409 1586.7 2
121.0774 1426 2
122.0489 2949.6 5
123.0453 123122.3 224
123.9988 1915.3 3
124.0227 11291.3 20
125.0066 2012.9 3
126.0385 5079.1 9
126.9973 4771.8 8
129.0132 7214.4 13
129.0348 7153.7 13
131.0378 83749.7 152
132.0219 23611.7 43
132.0458 16857 30
132.0569 5902.9 10
133.0297 26346.3 47
133.041 4549.5 8
134.0613 36080.4 65
135.0566 161001.2 293
137.0068 24452.3 44
140.0178 2944.4 5
142.0334 7118.6 12
144.0457 85114.3 155
146.0378 2536.4 4
146.0615 5279.4 9
147.0455 8609.3 15
147.9991 7929.1 14
148.0407 5856.6 10
149.007 2434.6 4
149.0247 2817.5 5
151.0226 2635.1 4
154.0209 1555.6 2
154.9925 1822 3
155.0379 9116.9 16
159.0566 1620.9 2
160.0412 1876.7 3
161.0068 18426.4 33
162.0024 2962.4 5
167.0288 2017.7 3
171.0567 14950.2 27
172.0406 7323 13
176.0174 1914.4 3
181.0536 2294.1 4
184.0519 5307.8 9
188.0355 10912.5 19
189.0435 16715.5 30
195.0565 1953.5 3
197.0723 10137.5 18
211.0881 23322 42
222.08 14662.1 26
223.0877 12620.1 22
224.0828 2147.2 3
//