ACCESSION: MSBNK-Eawag-EQ366256
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00xu-6900000000-739a75d178e387371cd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.05
55.0189 C3H3O- 1 55.0189 -0.15
56.9805 C2HS- 1 56.9804 0.8
57.9758 CNS- 1 57.9757 1.15
58.9961 C2H3S- 1 58.9961 -0.42
59.9913 CH2NS- 1 59.9913 0.11
60.9754 CHOS- 1 60.9754 1.16
63.9625 O2S- 1 63.9624 0.49
64.0195 C4H2N- 1 64.0193 3.86
65.0146 C3HN2- 1 65.0145 1.05
65.0397 C5H5- 1 65.0397 1.02
65.9986 C3NO- 1 65.9985 1.56
66.0351 C4H4N- 1 66.0349 2.99
67.0303 C3H3N2- 1 67.0302 1.91
70.9837 C2HNS- 1 70.9835 2.27
71.9915 C2H2NS- 1 71.9913 2.59
72.0092 C2H2NO2- 1 72.0091 1.78
72.9755 C2HOS- 1 72.9754 2.48
72.9994 C2H3NS- 1 72.9992 2.48
73.012 C3H5S- 1 73.0117 3.22
74.0072 C2H4NS- 1 74.007 2.52
74.9911 C2H3OS- 1 74.991 0.81
77.0397 C6H5- 1 77.0397 0.86
78.035 C5H4N- 1 78.0349 1.63
80.0507 C5H6N- 1 80.0506 2.09
81.9758 C3NS- 1 81.9757 0.93
82.0174 C3H2N2O- 1 82.0173 2.3
83.0252 C3H3N2O- 1 83.0251 1.49
83.9914 C3H2NS- 1 83.9913 0.79
84.0092 C3H2NO2- 1 84.0091 1.05
84.9994 C3H3NS- 1 84.9992 2.13
86.0071 C3H4NS- 1 86.007 0.89
87.9864 C2H2NOS- 1 87.9863 1.27
90.0349 C6H4N- 1 90.0349 0.08
91.0303 C5H3N2- 1 91.0302 0.97
92.0507 C6H6N- 1 92.0506 1.16
93.0347 C6H5O- 1 93.0346 1.09
95.0252 C4H3N2O- 1 95.0251 1.09
95.0503 C6H7O- 1 95.0502 1.07
96.9993 C4H3NS- 1 96.9992 0.84
98.0071 C4H4NS- 1 98.007 1.49
99.9863 C3H2NOS- 1 99.9863 0.82
102.0385 C4H8NS- 1 102.0383 1.63
105.0348 C7H5O- 1 105.0346 1.92
105.0459 C6H5N2- 1 105.0458 0.65
107.0616 C6H7N2- 1 107.0615 1.29
108.0457 C6H6NO- 1 108.0455 1.97
109.0773 C6H9N2- 1 109.0771 1.54
111.0022 C4H3N2S- 1 111.0022 -0.65
111.0201 C4H3N2O2- 1 111.02 0.71
111.9866 C4H2NOS- 1 111.9863 3.41
116.0269 C8H4O- 1 116.0268 1.61
116.0508 C8H6N- 1 116.0506 1.96
117.0348 C8H5O- 1 117.0346 1.89
118.0301 C7H4NO- 1 118.0298 1.97
119.0504 C8H7O- 1 119.0502 1.44
120.0457 C7H6NO- 1 120.0455 1.52
121.0297 C7H5O2- 1 121.0295 1.3
121.0409 C6H5N2O- 1 121.0407 1.52
122.0489 C6H6N2O- 1 122.0486 2.36
123.0454 C7H7O2- 1 123.0452 1.93
123.0566 C6H7N2O- 1 123.0564 1.57
124.0227 C6H6NS- 1 124.0226 0.29
126.9971 C4H3N2OS- 1 126.9972 -0.29
129.0346 C9H5O- 1 129.0346 0.09
131.0378 C8H5NO- 2 131.0377 0.97
132.0219 C8H4O2- 1 132.0217 1.76
132.0457 C8H6NO- 1 132.0455 1.84
132.0569 C7H6N3- 2 132.0567 1.43
133.0117 C8H5S- 1 133.0117 -0.04
133.0295 C8H5O2- 1 133.0295 0.2
133.0408 C7H5N2O- 2 133.0407 0.63
134.0612 C8H8NO- 1 134.0611 0.76
135.0566 C7H7N2O- 1 135.0564 1.58
137.0068 C7H5OS- 1 137.0067 0.95
142.03 C9H4NO- 2 142.0298 0.93
144.0457 C9H6NO- 2 144.0455 1.75
147.0451 C9H7O2- 2 147.0452 -0.36
147.9991 C8H4OS- 1 147.9988 1.52
149.0067 C8H5OS- 1 149.0067 0.14
155.0379 C4H11O4S- 2 155.0384 -2.73
158.0488 C9H6N2O- 2 158.0486 1.45
161.0069 C9H5OS- 1 161.0067 1.49
171.0567 C10H7N2O- 2 171.0564 1.77
181.0534 C12H7NO- 3 181.0533 0.54
188.0358 C10H6NO3- 1 188.0353 2.36
194.0852 C13H10N2- 2 194.0849 1.41
195.0567 C12H7N2O- 2 195.0564 1.61
197.0722 C12H9N2O- 2 197.072 0.98
211.0881 C13H11N2O- 1 211.0877 1.91
222.0802 C14H10N2O- 2 222.0799 1.48
223.088 C14H11N2O- 1 223.0877 1.41
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
50.0036 16290.2 44
55.0189 8738.6 23
56.9805 45419.9 124
57.9758 66507.1 181
58.9961 2518.5 6
59.9913 2871.9 7
60.9754 60558 165
63.9625 1263.8 3
64.0195 1501.5 4
65.0146 14083.9 38
65.0397 7738.7 21
65.9986 8202.4 22
66.0351 1440 3
67.0303 11549.5 31
70.9837 41156.2 112
71.9915 19426.8 53
72.0092 6795.9 18
72.9755 4562.6 12
72.9994 27148.1 74
73.012 4905.3 13
74.0072 24460.1 66
74.9911 6220.9 17
77.0397 5707.1 15
78.035 1414.6 3
80.0507 4971.6 13
81.9758 4859 13
82.0174 1511.8 4
83.0252 19594.2 53
83.9914 7872.9 21
84.0092 9988.4 27
84.9994 1624.5 4
86.0071 2033.5 5
87.9864 2325.4 6
90.0349 9533.9 26
91.0303 2050 5
92.0507 6067.5 16
93.0347 321102.7 877
95.0252 11404 31
95.0503 43068.3 117
96.9993 25027.2 68
98.0071 1859.8 5
99.9863 20788.4 56
102.0385 1217.3 3
105.0348 2445.7 6
105.0459 6444.3 17
107.0616 63377.5 173
108.0457 2200.6 6
109.0773 4727.7 12
111.0022 1628.6 4
111.0201 7867.5 21
111.9866 1387.9 3
116.0269 2367.6 6
116.0508 5731.4 15
117.0348 135084.8 369
118.0301 147002.7 401
119.0504 96339.7 263
120.0457 365479.1 999
121.0297 5113.2 13
121.0409 2496.3 6
122.0489 2254.5 6
123.0454 80107.8 218
123.0566 7731.1 21
124.0227 5979.5 16
126.9971 1939.1 5
129.0346 5466.3 14
131.0378 52621.7 143
132.0219 10581.1 28
132.0457 5099.2 13
132.0569 2468.8 6
133.0117 2527.7 6
133.0295 5633.7 15
133.0408 2238.5 6
134.0612 19506.9 53
135.0566 70892.1 193
137.0068 13153.7 35
142.03 2907.1 7
144.0457 47978.9 131
147.0451 2114.4 5
147.9991 4480 12
149.0067 1522.3 4
155.0379 4874.6 13
158.0488 1883.7 5
161.0069 12959.7 35
171.0567 9009.5 24
181.0534 1806.9 4
188.0358 1715.8 4
194.0852 6535.3 17
195.0567 2996.9 8
197.0722 1190.9 3
211.0881 4879.9 13
222.0802 7795.8 21
223.088 4527.7 12
//
