ACCESSION: MSBNK-Eawag-EQ306901
RECORD_TITLE: Cefaclor; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 368.0469
MS$FOCUSED_ION: PRECURSOR_M/Z 368.0466
MS$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$SPLASH: splash10-05fr-0900000000-ec391756df89ec0d9544
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.46
91.0539 C7H7+ 1 91.0542 -3.7
106.0651 C7H8N+ 1 106.0651 0.04
114.0007 C4H4NOS+ 2 114.0008 -0.62
118.0409 C8H6O+ 2 118.0413 -3.27
118.0649 C8H8N+ 2 118.0651 -1.66
119.0491 C8H7O+ 3 119.0491 -0.6
121.0106 C7H5S+ 1 121.0106 -0.23
127.0324 C5H7N2S+ 1 127.0324 -0.44
128.0492 C9H6N+ 2 128.0495 -2.23
134.0002 C4H5ClNO2+ 2 134.0003 -0.99
134.0603 C8H8NO+ 2 134.06 1.64
144.0115 C5H6NO2S+ 2 144.0114 1
145.9825 C5H5ClNS+ 2 145.9826 -0.65
146.06 C9H8NO+ 3 146.06 -0.14
159.9795 C5H3ClNO3+ 2 159.9796 -0.36
160.9939 C5H6ClN2S+ 1 160.9935 2.34
161.0709 C9H9N2O+ 3 161.0709 -0.43
162.0372 C9H8NS+ 1 162.0372 -0.23
163.0867 C9H11N2O+ 2 163.0866 0.49
164.0529 C9H10NS+ 1 164.0528 0.26
174.055 C10H8NO2+ 3 174.055 0.2
177.9723 C5H5ClNO2S+ 2 177.9724 -0.41
178.032 C9H8NOS+ 2 178.0321 -0.85
189.9722 C6H5ClNO2S+ 2 189.9724 -0.91
190.032 C10H8NOS+ 2 190.0321 -0.74
190.0975 C10H12N3O+ 1 190.0975 0.27
191.0399 C10H9NOS+ 2 191.0399 0.02
192.0477 C10H10NOS+ 2 192.0478 -0.32
200.053 C12H10NS+ 1 200.0528 0.57
201.0061 C7H6ClN2O3+ 2 201.0061 -0.18
205.9913 C6H7ClN2O2S+ 3 205.9911 0.69
207.0587 C10H11N2OS+ 2 207.0587 0
215.0636 C12H11N2S+ 1 215.0637 -0.68
218.0271 C11H8NO2S+ 2 218.027 0.52
225.0482 C13H9N2S+ 1 225.0481 0.51
232.9783 C7H6ClN2O3S+ 4 232.9782 0.4
243.0585 C13H11N2OS+ 2 243.0587 -0.54
251.0404 C12H12ClN2S+ 2 251.0404 -0.21
259.0536 C13H11N2O2S+ 2 259.0536 -0.02
277.0206 C13H10ClN2OS+ 1 277.0197 3.44
279.0358 C13H12ClN2OS+ 1 279.0353 1.76
295.0307 C13H12ClN2O2S+ 1 295.0303 1.62
305.0147 C14H10ClN2O2S+ 1 305.0146 0.48
305.9983 C14H9ClNO3S+ 2 305.9986 -1.11
307.0305 C14H12ClN2O2S+ 1 307.0303 0.68
323.0254 C14H12ClN2O3S+ 1 323.0252 0.63
351.0199 C15H12ClN2O4S+ 1 351.0201 -0.63
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
79.0542 61973.4 1
91.0539 268467.8 5
106.0651 30606924.7 644
114.0007 614304.7 12
118.0409 261759.1 5
118.0649 274966.8 5
119.0491 150178.3 3
121.0106 171626.8 3
127.0324 158701.3 3
128.0492 69766.5 1
134.0002 162901 3
134.0603 154302.8 3
144.0115 330621.9 6
145.9825 81080.6 1
146.06 360374.4 7
159.9795 223593 4
160.9939 52278 1
161.0709 379213.9 7
162.0372 76611.1 1
163.0867 148373.6 3
164.0529 459537 9
174.055 47453869.3 999
177.9723 6295403.9 132
178.032 1243240 26
189.9722 254815.2 5
190.032 66392.2 1
190.0975 375748.7 7
191.0399 5569173.7 117
191.0815 3240432.943 68
192.0477 10711896.8 225
200.053 119850.1 2
201.0061 152726.9 3
205.9913 474026.4 9
207.0587 250687.5 5
215.0636 203887.1 4
218.0271 52738.2 1
225.0482 368670 7
232.9783 680080.4 14
243.0585 634460.2 13
251.0404 147107.4 3
259.0536 144227.4 3
260.0853 1371095.458 28
277.0206 160371 3
279.0358 262129.2 5
295.0307 138595.7 2
305.0147 235295.5 4
305.9983 193991.4 4
307.0305 179143.6 3
323.0254 1313068.8 27
351.0199 738571.3 15
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