ACCESSION: MSBNK-Eawag-EQ306902
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0ab9-0900000000-f3ee64eb3dc5aa901340
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0287 C3H4NO+ 1 70.0287 -1
72.9981 C2H3NS+ 1 72.9981 -0.16
74.0059 C2H4NS+ 1 74.0059 -0.09
79.0542 C6H7+ 1 79.0542 0.3
86.0058 C3H4NS+ 1 86.0059 -0.54
87.9949 C3H3ClN+ 1 87.9949 0.08
90.0464 C7H6+ 1 90.0464 -0.57
91.0542 C7H7+ 1 91.0542 -0.62
102.0106 C4H5ClN+ 1 102.0105 1.05
106.0651 C7H8N+ 1 106.0651 0.04
114.0008 C4H4NOS+ 2 114.0008 -0.27
117.0572 C8H7N+ 2 117.0573 -1.2
118.0413 C8H6O+ 3 118.0413 -0.56
118.0651 C8H8N+ 1 118.0651 -0.47
119.0491 C8H7O+ 2 119.0491 -0.35
120.0808 C8H10N+ 1 120.0808 0.54
121.0105 C7H5S+ 1 121.0106 -0.81
123.0261 C7H7S+ 1 123.0263 -1.28
127.0325 C5H7N2S+ 1 127.0324 0.66
129.0214 C5H6ClN2+ 3 129.0214 -0.17
132.0808 C9H10N+ 1 132.0808 0.18
133.0761 C8H9N2+ 1 133.076 0.27
134.0004 C4H5ClNO2+ 2 134.0003 0.43
134.06 C8H8NO+ 3 134.06 -0.23
137.0419 C8H9S+ 1 137.0419 -0.2
144.0113 C5H6NO2S+ 2 144.0114 -0.53
145.9827 C5H5ClNS+ 2 145.9826 0.72
146.0601 C9H8NO+ 2 146.06 0.55
147.0263 C9H7S+ 1 147.0263 -0.19
150.0373 C8H8NS+ 1 150.0372 0.76
155.0005 C6H4ClN2O+ 2 155.0007 -1.14
156.0808 C11H10N+ 2 156.0808 0.03
157.0164 C6H6ClN2O+ 2 157.0163 0.47
158.0601 C10H8NO+ 4 158.06 0.19
159.9796 C5H3ClNO3+ 2 159.9796 -0.23
160.9935 C5H6ClN2S+ 2 160.9935 0.23
161.071 C9H9N2O+ 3 161.0709 0.25
162.0372 C9H8NS+ 1 162.0372 0.14
163.045 C9H9NS+ 1 163.045 0.05
163.0866 C9H11N2O+ 2 163.0866 -0.18
164.0528 C9H10NS+ 1 164.0528 -0.22
174.055 C10H8NO2+ 3 174.055 0.2
177.9724 C5H5ClNO2S+ 2 177.9724 -0.3
178.0321 C9H8NOS+ 2 178.0321 -0.12
189.9723 C6H5ClNO2S+ 2 189.9724 -0.39
190.0321 C10H8NOS+ 2 190.0321 -0.16
190.0973 C10H12N3O+ 1 190.0975 -1.25
191.0399 C10H9NOS+ 2 191.0399 0.02
192.0477 C10H10NOS+ 2 192.0478 -0.22
198.0373 C12H8NS+ 1 198.0372 0.52
200.053 C12H10NS+ 1 200.0528 0.52
201.0061 C7H6ClN2O3+ 2 201.0061 -0.03
204.9831 C6H6ClN2O2S+ 3 204.9833 -0.79
205.9913 C6H7ClN2O2S+ 3 205.9911 0.79
207.0586 C10H11N2OS+ 2 207.0587 -0.39
213.0479 C12H9N2S+ 1 213.0481 -1.01
215.0635 C12H11N2S+ 1 215.0637 -1.33
218.027 C11H8NO2S+ 2 218.027 -0.21
225.048 C13H9N2S+ 1 225.0481 -0.38
226.0317 C13H8NOS+ 2 226.0321 -1.64
232.9783 C7H6ClN2O3S+ 4 232.9782 0.48
243.0585 C13H11N2OS+ 2 243.0587 -0.58
249.0246 C12H10ClN2S+ 2 249.0248 -0.7
251.0408 C12H12ClN2S+ 2 251.0404 1.46
259.0535 C13H11N2O2S+ 2 259.0536 -0.33
277.0197 C13H10ClN2OS+ 1 277.0197 0.15
279.035 C13H12ClN2OS+ 1 279.0353 -1.21
295.0301 C13H12ClN2O2S+ 1 295.0303 -0.42
305.0146 C14H10ClN2O2S+ 1 305.0146 -0.14
305.9985 C14H9ClNO3S+ 1 305.9986 -0.39
307.0301 C14H12ClN2O2S+ 1 307.0303 -0.43
323.0258 C14H12ClN2O3S+ 1 323.0252 1.83
351.0197 C15H12ClN2O4S+ 1 351.0201 -1.15
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
70.0287 269445 5
72.9981 56955.7 1
74.0059 322724.2 6
79.0542 793330.8 17
86.0058 208530.1 4
87.9949 656712.3 14
90.0464 75815 1
91.0542 1666662.6 36
102.0106 51710.1 1
106.0651 46185969 999
114.0008 4575868.1 98
117.0572 152646.3 3
118.0413 3787465.8 81
118.0651 2760958.9 59
119.0491 981008.9 21
120.0808 47064.5 1
121.0105 334220.5 7
123.0261 357941.2 7
127.0325 326072 7
129.0214 352429.8 7
132.0808 80837.9 1
133.0761 62013.7 1
134.0004 307772.4 6
134.06 364276.4 7
137.0419 70797.2 1
144.0113 171685.8 3
145.9827 171744.8 3
146.0601 1836899.5 39
147.0263 221277.4 4
150.0373 1387183.6 30
155.0005 204156.7 4
156.0808 54250.7 1
157.0164 61675.5 1
158.0601 214209.3 4
159.9796 596752.2 12
160.9935 220302.7 4
161.071 233904.4 5
162.0372 880609.3 19
163.045 283888 6
163.0866 52298.9 1
164.0528 2722444.3 58
174.055 31970696 691
177.9724 6944899.7 150
178.0321 3295626.2 71
189.9723 520521.3 11
190.0321 527403.7 11
190.0973 166577.4 3
191.0399 14437266.4 312
192.0477 7877626.5 170
198.0373 57861.4 1
200.053 148262.3 3
201.0061 182106.3 3
204.9831 315658.2 6
205.9913 742719.4 16
207.0586 143032 3
213.0479 57881.5 1
215.0635 780282.9 16
218.027 88581.7 1
225.048 210240.2 4
226.0317 141933.8 3
232.9783 260806.1 5
243.0585 357193.3 7
249.0246 85315.3 1
251.0408 139564.3 3
259.0535 146881.9 3
277.0197 342950.5 7
279.035 135199.7 2
295.0301 220448.7 4
305.0146 311446.4 6
305.9985 83730.9 1
307.0301 444848.7 9
323.0258 364896.2 7
351.0197 57006.8 1
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