ACCESSION: MSBNK-Eawag-EQ306954
RECORD_TITLE: Cefaclor; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0fkl-4910000000-c6f6c93efa7b2b3bc3d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.78
57.9757 CNS- 1 57.9757 -0.75
58.996 C2H3S- 1 58.9961 -1.1
63.9625 O2S- 1 63.9624 1.27
65.0144 C3HN2- 1 65.0145 -1.1
65.9985 C3NO- 1 65.9985 -0.26
67.0301 C3H3N2- 1 67.0302 -0.62
72.0091 C2H2NO2- 1 72.0091 -0.58
74.007 C2H4NS- 1 74.007 -0.32
81.9757 C3NS- 1 81.9757 0.08
83.9912 C3H2NS- 1 83.9913 -1.11
84.0091 C3H2NO2- 1 84.0091 0.45
86.007 C3H4NS- 1 86.007 0.42
86.991 C3H3OS- 1 86.991 0.12
90.0225 C5H2N2- 1 90.0223 1.7
91.0302 C5H3N2- 1 91.0302 0.09
93.0458 C5H5N2- 1 93.0458 0.09
95.9914 C4H2NS- 1 95.9913 0.59
96.9992 C4H3NS- 1 96.9992 0.32
98.007 C4H4NS- 1 98.007 0.27
99.9861 C3H2NOS- 1 99.9863 -1.18
101.0396 C8H5- 1 101.0397 -0.83
105.0458 C6H5N2- 1 105.0458 -0.49
107.0251 C5H3N2O- 2 107.0251 0.13
108.9991 C5H3NS- 1 108.9992 -0.72
110.0071 C5H4NS- 1 110.007 0.51
111.02 C4H3N2O2- 2 111.02 0.35
111.9863 C4H2NOS- 2 111.9863 0.1
116.0507 C8H6N- 1 116.0506 0.92
117.0346 C8H5O- 2 117.0346 0.36
118.041 C6H4N3- 1 118.0411 -0.77
119.025 C6H3N2O- 2 119.0251 -0.81
121.0408 C6H5N2O- 2 121.0407 0.69
123.0023 C5H3N2S- 1 123.0022 0.71
124.0101 C5H4N2S- 1 124.0101 -0.14
124.9941 C5H3NOS- 2 124.9941 0.05
125.0179 C5H5N2S- 1 125.0179 -0.1
126.002 C5H4NOS- 2 126.0019 0.49
127.0337 C5H7N2S- 1 127.0335 1.08
131.986 C4H3ClNO2- 1 131.9858 1.44
135.0022 C6H3N2S- 1 135.0022 -0.54
135.9862 C6H2NOS- 2 135.9863 -0.5
136.9941 C6H3NOS- 2 136.9941 0.19
143.0016 C5H4ClN2O- 2 143.0018 -1.43
146.0123 C7H2N2O2- 2 146.0122 0.58
147.02 C7H3N2O2- 2 147.02 -0.21
150.9971 C6H3N2OS- 2 150.9972 -0.31
152.005 C6H4N2OS- 2 152.005 -0.08
153.0128 C6H5N2OS- 2 153.0128 0.08
155.0613 C10H7N2- 1 155.0615 -0.91
156.0694 C10H8N2- 1 156.0693 0.53
159.0563 C9H7N2O- 2 159.0564 -0.73
171.0565 C10H7N2O- 3 171.0564 0.66
173.0481 C10H7NO2- 3 173.0482 -0.97
175.0509 C9H7N2O2- 1 175.0513 -2.29
178.9918 C7H3N2O2S- 2 178.9921 -1.24
180 C7H4N2O2S- 3 179.9999 0.35
181.0773 C12H9N2- 1 181.0771 0.93
187.0514 C10H7N2O2- 2 187.0513 0.37
189.0492 C10H9N2S- 1 189.0492 -0.02
189.0671 C10H9N2O2- 2 189.067 0.95
198.0672 C11H8N3O- 1 198.0673 -0.23
200.0592 C11H8N2O2- 2 200.0591 0.57
208.0877 C13H10N3- 1 208.088 -1.49
214.0622 C11H8N3O2- 1 214.0622 0.09
216.0779 C11H10N3O2- 1 216.0779 0.14
225.0495 C13H9N2S- 1 225.0492 1.45
225.0666 C13H9N2O2- 2 225.067 -1.38
233.0391 C11H9N2O2S- 2 233.039 0.21
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
56.9804 12660.3 226
57.9757 33451.4 598
58.996 692.3 12
63.9625 799.5 14
65.0144 5770.3 103
65.9985 7883.2 141
67.0301 4780.1 85
72.0091 5689.2 101
74.007 964.4 17
81.9757 7342.7 131
83.9912 8889.6 159
84.0091 3146.1 56
86.007 7816.2 139
86.991 1023 18
90.0225 2941.7 52
91.0302 17354 310
93.0458 55831.4 999
95.9914 1041.1 18
96.9992 13358.7 239
98.007 15057.9 269
99.9861 959.2 17
101.0396 3146.1 56
105.0458 4546.2 81
107.0251 1481.4 26
108.9991 6613.5 118
110.0071 21934 392
111.02 961.2 17
111.9863 4800.4 85
116.0507 16719 299
117.0346 996.2 17
118.041 895.2 16
119.025 11406.7 204
121.0408 3464.7 61
123.0023 17984.9 321
124.0101 55814.6 998
124.9941 6881.9 123
125.0179 14162.9 253
126.002 5792.8 103
127.0337 810.1 14
131.986 897.8 16
135.0022 4203.7 75
135.9862 20112.7 359
136.9941 6978.3 124
143.0016 4805.7 85
146.0123 5465.2 97
147.02 1093.7 19
150.9971 26163.7 468
152.005 23967 428
153.0128 12313.2 220
155.0613 1439.9 25
156.0694 13580.4 242
159.0563 1427.7 25
171.0565 4238.5 75
173.0481 22454.3 401
175.0509 1164.8 20
178.9918 3878.2 69
180 8114.8 145
181.0773 1765.5 31
187.0514 22447 401
189.0492 4704.7 84
189.0671 9563.6 171
198.0672 937.2 16
200.0592 24749.7 442
208.0877 1484.9 26
214.0622 3011.2 53
216.0779 10077.4 180
225.0495 1434.7 25
225.0666 2875.1 51
233.0391 7354.6 131
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