ACCESSION: MSBNK-Eawag-EQ306904
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0aor-1900000000-5f6c6fcc3196ef576a9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9951 C2H3S+ 1 58.995 1.4
60.984 C2H2Cl+ 1 60.984 1.24
65.0384 C5H5+ 1 65.0386 -2.1
66.0464 C5H6+ 1 66.0464 -0.02
70.0287 C3H4NO+ 1 70.0287 -0.29
72.9981 C2H3NS+ 1 72.9981 0.12
74.0059 C2H4NS+ 1 74.0059 0.05
77.0384 C6H5+ 1 77.0386 -2.16
79.0542 C6H7+ 1 79.0542 0.3
86.0059 C3H4NS+ 1 86.0059 0.04
87.9949 C3H3ClN+ 1 87.9949 0.19
89.0384 C7H5+ 1 89.0386 -1.76
90.0105 C3H5ClN+ 1 90.0105 0.52
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 -0.07
93.0447 C5H5N2+ 1 93.0447 -0.16
95.0491 C6H7O+ 1 95.0491 -0.22
100.0217 C4H6NS+ 1 100.0215 1.63
102.0105 C4H5ClN+ 2 102.0105 0.16
103.0543 C8H7+ 1 103.0542 1
104.0494 C7H6N+ 1 104.0495 -0.25
106.0652 C7H8N+ 1 106.0651 0.32
108.057 C7H8O+ 2 108.057 0.5
110.0057 C5H4NS+ 1 110.0059 -1.7
114.0008 C4H4NOS+ 2 114.0008 0.17
115.0543 C9H7+ 1 115.0542 0.46
116.0494 C8H6N+ 1 116.0495 -0.48
117.0573 C8H7N+ 1 117.0573 0.08
118.0413 C8H6O+ 2 118.0413 0.03
118.0651 C8H8N+ 2 118.0651 -0.56
119.0491 C8H7O+ 2 119.0491 -0.01
120.081 C8H10N+ 1 120.0808 1.87
121.0106 C7H5S+ 1 121.0106 0.02
123.0263 C7H7S+ 1 123.0263 -0.14
125.0166 C5H5N2S+ 1 125.0168 -1.64
127.0324 C5H7N2S+ 1 127.0324 0.03
128.0494 C9H6N+ 2 128.0495 -0.67
129.0215 C5H6ClN2+ 3 129.0214 0.68
130.0652 C9H8N+ 1 130.0651 0.8
131.0492 C9H7O+ 2 131.0491 0.3
131.0734 C9H9N+ 1 131.073 3.05
132.0446 C8H6NO+ 2 132.0444 1.29
132.0808 C9H10N+ 2 132.0808 -0.12
134.0602 C8H8NO+ 2 134.06 1.04
135.0265 C8H7S+ 1 135.0263 1.35
137.017 C6H5N2S+ 1 137.0168 1.64
137.0421 C8H9S+ 1 137.0419 0.82
144.0112 C5H6NO2S+ 2 144.0114 -1.01
145.9826 C5H5ClNS+ 2 145.9826 0.18
146.0601 C9H8NO+ 2 146.06 0.55
147.0264 C9H7S+ 1 147.0263 0.36
150.0373 C8H8NS+ 1 150.0372 0.69
155.0005 C6H4ClN2O+ 2 155.0007 -1.01
158.0003 C6H5ClNO2+ 2 158.0003 0.05
158.0601 C10H8NO+ 4 158.06 0.57
159.068 C10H9NO+ 4 159.0679 0.66
159.9797 C5H3ClNO3+ 2 159.9796 0.58
160.9936 C5H6ClN2S+ 2 160.9935 0.66
162.0372 C9H8NS+ 1 162.0372 0.02
163.045 C9H9NS+ 1 163.045 0.11
164.0528 C9H10NS+ 1 164.0528 -0.22
171.9621 C6H3ClNOS+ 2 171.9618 1.23
174.0373 C10H8NS+ 1 174.0372 0.77
174.055 C10H8NO2+ 3 174.055 0.26
177.9724 C5H5ClNO2S+ 2 177.9724 0.09
178.0322 C9H8NOS+ 2 178.0321 0.33
182.084 C12H10N2+ 1 182.0838 0.99
189.9726 C6H5ClNO2S+ 2 189.9724 1.19
190.0322 C10H8NOS+ 2 190.0321 0.2
191.0399 C10H9NOS+ 2 191.0399 -0.14
198.0377 C12H8NS+ 1 198.0372 2.69
215.0639 C12H11N2S+ 1 215.0637 0.48
225.0485 C13H9N2S+ 1 225.0481 1.71
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
58.9951 277600.5 6
60.984 155780.6 3
65.0384 63696 1
66.0464 338611.9 8
70.0287 812526 19
72.9981 416771.4 9
74.0059 1250740.4 29
77.0384 42504.7 1
79.0542 5876229.5 140
86.0059 1753457.4 41
87.9949 2163817.9 51
89.0384 214789.6 5
90.0105 213975.4 5
90.0464 735837.9 17
91.0542 5843707 139
93.0447 178062.4 4
95.0491 217012 5
100.0217 52906.5 1
102.0105 54258.8 1
103.0543 564654.1 13
104.0494 87719.9 2
106.0652 41898868.2 999
108.057 57629.6 1
110.0057 44826.1 1
114.0008 5918302.8 141
115.0543 260860.8 6
116.0494 43797.3 1
117.0573 3020853.1 72
118.0413 19806329.3 472
118.0651 13890255.8 331
119.0491 1683275.4 40
120.081 44413.6 1
121.0106 1009649.5 24
123.0263 2292367 54
125.0166 46246.5 1
127.0324 141880.7 3
128.0494 195551.9 4
129.0215 353126.3 8
130.0652 756590.5 18
131.0492 167937.9 4
131.0734 103756.9 2
132.0446 43701.6 1
132.0808 151990.3 3
134.0602 214454 5
135.0265 163185.3 3
137.017 65068.1 1
137.0421 353122.8 8
144.0112 43819.5 1
145.9826 191272.1 4
146.0601 3599070.3 85
147.0264 1101590 26
150.0373 2237795.1 53
155.0005 64595.8 1
158.0003 302209.7 7
158.0601 530892.3 12
159.068 143792.7 3
159.9797 55121.8 1
160.9936 243098.8 5
162.0372 1530316.5 36
163.045 80305.7 1
164.0528 1206745.4 28
171.9621 78866.5 1
174.0373 1043990.9 24
174.055 3552658.3 84
177.9724 4541613.9 108
178.0322 459863.4 10
182.084 86371.6 2
189.9726 86152.7 2
190.0322 220148.2 5
191.0399 1549232.3 36
198.0377 76559.2 1
215.0639 79341.1 1
225.0485 71948.6 1
//
