ACCESSION: MSBNK-Eawag-EQ306951
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-000i-0590000000-34857060856b0cac1c04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -0.92
83.9913 C3H2NS- 1 83.9913 -0.04
86.007 C3H4NS- 1 86.007 0.42
86.9911 C3H3OS- 2 86.991 0.93
91.0301 C5H3N2- 1 91.0302 -0.57
93.0457 C5H5N2- 1 93.0458 -0.77
96.9991 C4H3NS- 1 96.9992 -0.91
98.007 C4H4NS- 1 98.007 -0.24
105.0458 C6H5N2- 1 105.0458 -0.49
110.007 C5H4NS- 1 110.007 0.42
119.025 C6H3N2O- 1 119.0251 -1.06
120.0568 C6H6N3- 1 120.0567 0.49
121.0409 C6H5N2O- 2 121.0407 0.94
124.01 C5H4N2S- 1 124.0101 -0.79
124.9943 C5H3NOS- 2 124.9941 1.89
125.0178 C5H5N2S- 1 125.0179 -0.66
126.002 C5H4NOS- 2 126.0019 0.49
131.968 C4H3ClNS- 2 131.968 -0.16
131.9858 C4H3ClNO2- 2 131.9858 0.08
136.994 C6H3NOS- 2 136.9941 -0.32
137.0179 C6H5N2S- 1 137.0179 0.34
137.0357 C6H5N2O2- 2 137.0357 0.14
138.0016 C6H4NOS- 1 138.0019 -2.38
139.0335 C6H7N2S- 1 139.0335 -0.09
141.9969 C5H4NO2S- 2 141.9968 0.54
146.0122 C7H2N2O2- 2 146.0122 -0.11
149.0357 C7H5N2O2- 2 149.0357 -0.01
150.9971 C6H3N2OS- 2 150.9972 -0.51
152.0049 C6H4N2OS- 2 152.005 -0.61
153.0128 C6H5N2OS- 2 153.0128 -0.05
153.9969 C6H4NO2S- 2 153.9968 0.37
155.0018 C6H4ClN2O- 2 155.0018 -0.03
159.0563 C9H7N2O- 2 159.0564 -0.73
166.0332 C8H8NOS- 2 166.0332 -0.23
174.956 C4ClN2O4- 1 174.9552 4.53
175.0514 C9H7N2O2- 2 175.0513 0.62
178.9917 C7H3N2O2S- 2 178.9921 -2.08
179.9999 C7H4N2O2S- 3 179.9999 -0.04
181.0078 C7H5N2O2S- 3 181.0077 0.71
181.0774 C12H9N2- 1 181.0771 1.43
185.0719 C11H9N2O- 2 185.072 -1.01
187.0513 C10H7N2O2- 2 187.0513 0.1
189.067 C10H9N2O2- 2 189.067 0.21
196.088 C12H10N3- 1 196.088 -0.16
198.067 C11H8N3O- 1 198.0673 -1.24
207.0596 C10H11N2OS- 1 207.0598 -0.95
208.088 C13H10N3- 1 208.088 0
209.072 C13H9N2O- 2 209.072 0.06
211.9894 C7H4N2O4S- 3 211.9897 -1.35
214.0622 C11H8N3O2- 1 214.0622 -0.19
215.0649 C12H11N2S- 1 215.0648 0.08
216.0777 C11H10N3O2- 1 216.0779 -0.51
224.0831 C13H10N3O- 1 224.0829 0.64
225.0492 C13H9N2S- 1 225.0492 -0.01
225.0669 C13H9N2O2- 2 225.067 -0.09
226.0987 C13H12N3O- 1 226.0986 0.51
233.039 C11H9N2O2S- 2 233.039 -0.01
240.078 C13H10N3O2- 1 240.0779 0.46
242.0758 C13H12N3S- 1 242.0757 0.24
243.0598 C13H11N2OS- 1 243.0598 0.17
252.0778 C14H10N3O2- 1 252.0779 -0.04
258.0706 C13H12N3OS- 1 258.0707 -0.26
259.0544 C13H11N2O2S- 2 259.0547 -0.97
270.0467 C14H10N2O2S- 2 270.0468 -0.43
276.0546 C13H11ClN3O2- 2 276.0545 0.44
284.0506 C14H10N3O2S- 1 284.0499 2.39
286.0656 C14H12N3O2S- 1 286.0656 0.1
302.0605 C14H12N3O3S- 1 302.0605 0.05
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
57.9756 22676 30
83.9913 9750.2 13
86.007 1630.4 2
86.9911 1147.5 1
91.0301 3900.8 5
93.0457 21699.9 29
96.9991 1426.2 1
98.007 1054 1
105.0458 7182.6 9
110.007 12745 17
119.025 1466.2 1
120.0568 26690.4 36
121.0409 788 1
124.01 7733.5 10
124.9943 897.2 1
125.0178 6009 8
126.002 3501.4 4
131.968 8863.9 12
131.9858 1271.9 1
136.994 3619 4
137.0179 3183 4
137.0357 3592.3 4
138.0016 825.3 1
139.0335 80765 109
141.9969 1426.7 1
146.0122 1058.6 1
149.0357 6202.6 8
150.9971 4044.4 5
152.0049 13143.7 17
153.0128 42050.4 57
153.9969 10854.6 14
155.0018 8327 11
159.0563 4396.8 5
166.0332 15956.8 21
174.956 32772.7 44
175.0514 7592.8 10
175.9578 106624.3322 145
178.9917 829 1
179.9999 182018.1 247
181.0078 5337.2 7
181.0774 1086.9 1
185.0719 3601.8 4
187.0513 54794.1 74
189.067 29586.4 40
196.088 4756.7 6
198.067 1193.8 1
207.0596 4288.2 5
208.088 36566.4 49
209.072 4747 6
211.9894 4237 5
214.0622 14770.1 20
215.0649 22301.4 30
216.0777 37145.3 50
224.0831 10540.9 14
225.0492 1794.8 2
225.0669 3713.7 5
226.0987 4162.6 5
233.039 47495.1 64
240.078 7314 9
242.0758 28855.2 39
243.0598 13943.8 18
252.0778 94418.8 128
258.0706 85778.2 116
259.0544 4464 6
270.0467 7072.6 9
276.0546 6245.7 8
284.0506 1289.6 1
286.0656 733974.3 999
302.0605 90464.5 123
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