ACCESSION: MSBNK-Eawag-EQ306906
RECORD_TITLE: Cefaclor; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-066u-6900000000-e164f9cd4b1781b2168d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9873 C2H2S+ 1 57.9872 2.37
58.995 C2H3S+ 1 58.995 0.89
60.984 C2H2Cl+ 1 60.984 0.92
62.006 CH4NS+ 1 62.0059 1.51
64.0307 C5H4+ 1 64.0308 -1.27
65.0386 C5H5+ 1 65.0386 0.82
66.0464 C5H6+ 1 66.0464 0.13
67.0417 C4H5N+ 1 67.0417 0.44
68.0257 C4H4O+ 1 68.0257 0.2
70.0287 C3H4NO+ 1 70.0287 -0.43
72.9981 C2H3NS+ 1 72.9981 -0.16
74.0059 C2H4NS+ 1 74.0059 -0.36
77.0385 C6H5+ 1 77.0386 -0.6
79.0542 C6H7+ 1 79.0542 0.04
86.0059 C3H4NS+ 1 86.0059 0.04
87.9949 C3H3ClN+ 1 87.9949 0.08
89.0385 C7H5+ 1 89.0386 -0.64
90.0464 C7H6+ 1 90.0464 -0.13
91.0542 C7H7+ 1 91.0542 -0.29
93.0447 C5H5N2+ 1 93.0447 0.17
94.0413 C6H6O+ 1 94.0413 -0.28
95.0491 C6H7O+ 1 95.0491 -0.12
98.0057 C4H4NS+ 1 98.0059 -2.01
99.9852 C3H2NOS+ 2 99.9852 0.09
102.0105 C4H5ClN+ 2 102.0105 0.16
102.0463 C8H6+ 1 102.0464 -1.09
103.0542 C8H7+ 1 103.0542 0.03
104.0496 C7H6N+ 1 104.0495 1.2
104.956 C3H2ClS+ 1 104.956 0.14
105.0336 C7H5O+ 2 105.0335 1.04
105.0448 C6H5N2+ 1 105.0447 0.34
106.0651 C7H8N+ 1 106.0651 0.14
107.0491 C7H7O+ 2 107.0491 -0.2
108.0571 C7H8O+ 2 108.057 1.24
110.006 C5H4NS+ 1 110.0059 0.67
114.0008 C4H4NOS+ 2 114.0008 -0.01
115.0543 C9H7+ 1 115.0542 0.72
116.0495 C8H6N+ 1 116.0495 0.12
117.0573 C8H7N+ 1 117.0573 -0.26
118.0413 C8H6O+ 2 118.0413 -0.31
118.065 C8H8N+ 2 118.0651 -0.73
119.0491 C8H7O+ 2 119.0491 -0.26
120.0808 C8H10N+ 1 120.0808 0.04
121.0106 C7H5S+ 1 121.0106 -0.06
122.036 C7H6O2+ 1 122.0362 -1.81
123.0262 C7H7S+ 1 123.0263 -0.47
125.0165 C5H5N2S+ 1 125.0168 -2.44
128.0494 C9H6N+ 2 128.0495 -0.36
129.0214 C5H6ClN2+ 3 129.0214 0.29
130.0652 C9H8N+ 1 130.0651 0.88
131.0491 C9H7O+ 2 131.0491 0.07
135.0264 C8H7S+ 1 135.0263 0.39
136.0217 C7H6NS+ 1 136.0215 1.05
137.0169 C6H5N2S+ 1 137.0168 0.69
137.0421 C8H9S+ 1 137.0419 0.97
143.9671 C5H3ClNS+ 2 143.9669 0.94
146.0601 C9H8NO+ 3 146.06 0.13
147.0263 C9H7S+ 1 147.0263 0.08
150.0374 C8H8NS+ 1 150.0372 1.09
162.0372 C9H8NS+ 1 162.0372 -0.1
173.0295 C10H7NS+ 1 173.0294 0.68
174.0372 C10H8NS+ 1 174.0372 -0.1
177.9726 C5H5ClNO2S+ 2 177.9724 0.82
190.0319 C10H8NOS+ 2 190.0321 -0.9
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
57.9873 138314 7
58.995 1035540.9 52
60.984 635575.2 32
62.006 27882.5 1
64.0307 33394.7 1
65.0386 457016 23
66.0464 2223507 113
67.0417 75747.6 3
68.0257 189528.6 9
70.0287 835441.7 42
72.9981 292931 14
74.0059 687754.8 35
77.0385 65310.4 3
79.0542 13340332.5 682
86.0059 3628153.3 185
87.9949 1789311 91
89.0385 927492.8 47
90.0464 6143485.3 314
91.0542 9842180.2 503
93.0447 380068 19
94.0413 373989.5 19
95.0491 990685.8 50
98.0057 39984.6 2
99.9852 198990.6 10
102.0105 67808.8 3
102.0463 47285.2 2
103.0542 1134114.2 58
104.0496 66556.7 3
104.956 59905.7 3
105.0336 60611.1 3
105.0448 287330.2 14
106.0651 19521443 999
107.0491 227607 11
108.0571 264368.3 13
110.006 180988.8 9
114.0008 1985233.4 101
115.0543 285618.6 14
116.0495 79783.2 4
117.0573 6215541.6 318
118.0413 11105808.2 568
118.065 7201347.9 368
119.0491 600165.1 30
120.0808 74026 3
121.0106 1501904.7 76
122.036 292394.4 14
123.0262 2262284.4 115
125.0165 38065.2 1
128.0494 721763.3 36
129.0214 205474.4 10
130.0652 907607 46
131.0491 60096.5 3
135.0264 74631.4 3
136.0217 147952.9 7
137.0169 49804.7 2
137.0421 214502.9 10
143.9671 32934.8 1
146.0601 1789639.8 91
147.0263 542860.4 27
150.0374 142475.1 7
162.0372 1316841.6 67
173.0295 387008.6 19
174.0372 613892.8 31
177.9726 546218.7 27
190.0319 58556.8 2
//