ACCESSION: MSBNK-Eawag-EQ306952
RECORD_TITLE: Cefaclor; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3069
CH$NAME: Cefaclor
CH$NAME: CEFACLOR
CH$NAME: (6R,7R)-7-[[(2R)-2-amino-1-oxo-2-phenylethyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14ClN3O4S
CH$EXACT_MASS: 367.03935
CH$SMILES: O=C2N1/C(=C(/Cl)CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccccc3)N)C(=O)O
CH$IUPAC: InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
CH$LINK: CAS
53994-73-3
CH$LINK: CHEBI
3478
CH$LINK: KEGG
C06877
CH$LINK: PUBCHEM
CID:51039
CH$LINK: INCHIKEY
QYIYFLOTGYLRGG-GPCCPHFNSA-N
CH$LINK: CHEMSPIDER
46260
CH$LINK: COMPTOX
DTXSID3022748
AC$INSTRUMENT: Q Exactive 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 30 (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$CHROMATOGRAPHY: RETENTION_TIME 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 286.0657
MS$FOCUSED_ION: PRECURSOR_M/Z 366.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$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$SPLASH: splash10-00p0-1950000000-9f8a92f4a857c98b63ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9805 C2HS- 1 56.9804 0.27
57.9756 CNS- 1 57.9757 -0.92
58.9962 C2H3S- 1 58.9961 1.79
65.9985 C3NO- 1 65.9985 -1.02
67.0302 C3H3N2- 1 67.0302 -0.03
72.0092 C2H2NO2- 1 72.0091 0.95
74.007 C2H4NS- 1 74.007 0.49
81.9755 C3NS- 1 81.9757 -1.75
83.9914 C3H2NS- 1 83.9913 0.31
84.0091 C3H2NO2- 1 84.0091 -0.62
86.007 C3H4NS- 1 86.007 0.19
86.9911 C3H3OS- 2 86.991 1.27
91.0302 C5H3N2- 1 91.0302 -0.24
93.0458 C5H5N2- 1 93.0458 -0.02
96.9992 C4H3NS- 1 96.9992 0.43
98.007 C4H4NS- 1 98.007 -0.34
105.0459 C6H5N2- 1 105.0458 0.27
107.0128 C4HN3O- 1 107.0125 2.99
108.999 C5H3NS- 1 108.9992 -1.73
110.0071 C5H4NS- 1 110.007 0.51
111.9865 C4H2NOS- 2 111.9863 1.71
116.0507 C8H6N- 1 116.0506 0.84
119.0252 C6H3N2O- 3 119.0251 1.12
120.0567 C6H6N3- 1 120.0567 0.24
121.0408 C6H5N2O- 2 121.0407 0.69
123.0024 C5H3N2S- 1 123.0022 0.87
124.0101 C5H4N2S- 1 124.0101 0.1
124.994 C5H3NOS- 2 124.9941 -0.83
125.0179 C5H5N2S- 1 125.0179 -0.1
126.002 C5H4NOS- 2 126.0019 0.57
127.0335 C5H7N2S- 1 127.0335 -0.02
128.0175 C5H6NOS- 2 128.0176 -0.38
131.9679 C4H3ClNS- 2 131.968 -1
131.9858 C4H3ClNO2- 2 131.9858 0.38
135.0023 C6H3N2S- 1 135.0022 0.28
135.0198 C6H3N2O2- 1 135.02 -1.49
135.9862 C6H2NOS- 2 135.9863 -0.72
136.994 C6H3NOS- 2 136.9941 -0.46
137.0178 C6H5N2S- 1 137.0179 -0.82
137.0354 C6H5N2O2- 1 137.0357 -1.69
138.0018 C6H4NOS- 2 138.0019 -0.42
139.0335 C6H7N2S- 1 139.0335 -0.09
141.9968 C5H4NO2S- 2 141.9968 -0.3
143.0016 C5H4ClN2O- 2 143.0018 -0.87
146.0121 C7H2N2O2- 2 146.0122 -0.31
147.0201 C7H3N2O2- 2 147.02 0.47
149.0356 C7H5N2O2- 2 149.0357 -0.07
150.9971 C6H3N2OS- 2 150.9972 -0.25
152.0049 C6H4N2OS- 2 152.005 -0.28
153.0128 C6H5N2OS- 2 153.0128 0.15
153.9968 C6H4NO2S- 2 153.9968 -0.02
154.0206 C6H6N2OS- 2 154.0206 -0.28
155.0019 C6H4ClN2O- 2 155.0018 0.88
159.0564 C9H7N2O- 3 159.0564 0.09
166.0334 C8H8NOS- 2 166.0332 1.03
171.0565 C10H7N2O- 3 171.0564 0.55
172.0404 C10H6NO2- 3 172.0404 0.05
173.0482 C10H7NO2- 3 173.0482 -0.27
174.9559 C4ClN2O4- 1 174.9552 4.19
175.0511 C9H7N2O2- 2 175.0513 -0.92
178.9923 C7H3N2O2S- 2 178.9921 1.33
179.9999 C7H4N2O2S- 3 179.9999 -0.04
181.0075 C7H5N2O2S- 3 181.0077 -1.39
181.0769 C12H9N2- 1 181.0771 -1.39
185.0717 C11H9N2O- 2 185.072 -1.76
187.0513 C10H7N2O2- 2 187.0513 0.15
189.0492 C10H9N2S- 1 189.0492 -0.12
189.067 C10H9N2O2- 2 189.067 0.15
196.0878 C12H10N3- 1 196.088 -0.92
198.0673 C11H8N3O- 1 198.0673 0.02
200.0593 C11H8N2O2- 2 200.0591 0.67
207.0594 C10H11N2OS- 1 207.0598 -1.68
208.088 C13H10N3- 1 208.088 -0.29
209.0722 C13H9N2O- 2 209.072 0.88
211.9895 C7H4N2O4S- 3 211.9897 -1.26
214.0623 C11H8N3O2- 1 214.0622 0.42
215.0648 C12H11N2S- 1 215.0648 -0.2
216.0777 C11H10N3O2- 1 216.0779 -0.83
224.0596 C10H11ClN3O- 2 224.0596 -0.28
224.0828 C13H10N3O- 1 224.0829 -0.47
225.0493 C13H9N2S- 1 225.0492 0.48
225.0669 C13H9N2O2- 2 225.067 -0.27
226.0995 C13H12N3O- 1 226.0986 4.09
233.0389 C11H9N2O2S- 2 233.039 -0.44
240.0777 C13H10N3O2- 1 240.0779 -0.5
242.0761 C13H12N3S- 1 242.0757 1.44
243.0596 C13H11N2OS- 1 243.0598 -0.61
252.0778 C14H10N3O2- 1 252.0779 -0.28
258.0706 C13H12N3OS- 1 258.0707 -0.37
259.055 C13H11N2O2S- 1 259.0547 1.46
270.0471 C14H10N2O2S- 2 270.0468 0.79
276.0549 C13H11ClN3O2- 2 276.0545 1.31
284.0499 C14H10N3O2S- 1 284.0499 -0.14
286.0657 C14H12N3O2S- 1 286.0656 0.28
302.0606 C14H12N3O3S- 1 302.0605 0.41
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
56.9805 3098.6 14
57.9756 30573.5 143
58.9962 771 3
65.9985 1588.7 7
67.0302 799.5 3
72.0092 3541.7 16
74.007 928.1 4
81.9755 687.7 3
83.9914 12645.7 59
84.0091 794.9 3
86.007 12642.1 59
86.9911 1467 6
91.0302 12128.4 56
93.0458 63092.2 296
96.9992 4791.2 22
98.007 7581.2 35
105.0459 11150.3 52
107.0128 725.6 3
108.999 1010 4
110.0071 33291.9 156
111.9865 1390.5 6
116.0507 5143.7 24
119.0252 6846.2 32
120.0567 8373.4 39
121.0408 2076.6 9
123.0024 5949.3 27
124.0101 29782.6 139
124.994 3381.2 15
125.0179 29651.6 139
126.002 10692.1 50
127.0335 2708.6 12
128.0175 1317.8 6
131.9679 3149.3 14
131.9858 3026.2 14
135.0023 3182.3 14
135.0198 1433.3 6
135.9862 7105.4 33
136.994 18428.9 86
137.0178 3951.4 18
137.0354 1082.5 5
138.0018 2085.9 9
139.0335 24581.8 115
141.9968 748.9 3
143.0016 3559.4 16
146.0121 7491 35
147.0201 1367.6 6
149.0356 7977.5 37
150.9971 26966.1 126
152.0049 44890.1 210
153.0128 40954.3 192
153.9968 7747.2 36
154.0206 1369.4 6
155.0019 1093.6 5
159.0564 3101.2 14
166.0334 6079.9 28
171.0565 5893.1 27
172.0404 800.3 3
173.0482 7059.9 33
174.9559 10900.3 51
175.0511 5348.2 25
178.9923 1303.1 6
179.9999 212841.8 999
181.0075 2057.8 9
181.0769 4820.1 22
185.0717 3104.6 14
187.0513 43547 204
189.0492 8449.9 39
189.067 39573.8 185
196.0878 5483.4 25
198.0673 4998.3 23
200.0593 8136.5 38
207.0594 1396.3 6
208.088 32067.4 150
209.0722 5050.7 23
211.9895 3241 15
214.0623 12887.1 60
215.0648 16303.5 76
216.0777 111555.6 523
224.0596 1238.6 5
224.0828 11863.7 55
225.0493 3152.8 14
225.0669 8330.7 39
226.0995 983.2 4
233.0389 64818.7 304
240.0777 11519.5 54
242.0761 3036.8 14
243.0596 7573.3 35
252.0778 27186.9 127
258.0706 66341.8 311
259.055 1438.1 6
270.0471 15932.6 74
276.0549 4302.4 20
284.0499 2970.1 13
286.0657 36429.5 170
302.0606 9279.6 43
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