ACCESSION: MSBNK-Eawag-EQ306903
RECORD_TITLE: Cefaclor; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0aor-0900000000-c4d5197048a0a6ec18a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9951 C2H3S+ 1 58.995 2.08
66.0465 C5H6+ 1 66.0464 1.34
70.0287 C3H4NO+ 1 70.0287 0
72.9981 C2H3NS+ 1 72.9981 -0.29
74.0059 C2H4NS+ 1 74.0059 -0.36
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 0.17
86.0059 C3H4NS+ 1 86.0059 -0.19
87.9948 C3H3ClN+ 1 87.9949 -0.26
89.0383 C7H5+ 1 89.0386 -2.66
90.0105 C3H5ClN+ 2 90.0105 -0.59
90.0463 C7H6+ 1 90.0464 -0.91
91.0542 C7H7+ 1 91.0542 -0.18
93.0447 C5H5N2+ 1 93.0447 -0.05
95.0491 C6H7O+ 1 95.0491 -0.01
100.0216 C4H6NS+ 1 100.0215 0.43
102.0105 C4H5ClN+ 2 102.0105 -0.42
103.0543 C8H7+ 1 103.0542 0.71
106.0652 C7H8N+ 1 106.0651 0.23
114.0008 C4H4NOS+ 2 114.0008 -0.01
115.0542 C9H7+ 1 115.0542 -0.32
117.0573 C8H7N+ 1 117.0573 -0.09
118.0413 C8H6O+ 2 118.0413 -0.22
118.065 C8H8N+ 2 118.0651 -0.64
119.0491 C8H7O+ 2 119.0491 -0.35
120.0805 C8H10N+ 2 120.0808 -2.21
121.0105 C7H5S+ 1 121.0106 -0.89
123.0263 C7H7S+ 1 123.0263 -0.22
125.0167 C5H5N2S+ 1 125.0168 -0.52
127.0324 C5H7N2S+ 1 127.0324 -0.52
128.0493 C9H6N+ 2 128.0495 -1.29
129.0214 C5H6ClN2+ 3 129.0214 0.37
130.0652 C9H8N+ 1 130.0651 0.49
131.0493 C9H7O+ 2 131.0491 0.91
131.0728 C9H9N+ 2 131.073 -1.15
132.0445 C8H6NO+ 2 132.0444 1.06
132.0807 C9H10N+ 2 132.0808 -0.27
133.0759 C8H9N2+ 1 133.076 -1.24
134.0004 C4H5ClNO2+ 2 134.0003 0.43
134.0601 C8H8NO+ 2 134.06 0.45
135.0264 C8H7S+ 1 135.0263 0.68
137.0423 C8H9S+ 1 137.0419 2.57
143.967 C5H3ClNS+ 2 143.9669 0.6
146.0601 C9H8NO+ 3 146.06 0.41
147.0263 C9H7S+ 1 147.0263 -0.12
150.0373 C8H8NS+ 1 150.0372 0.62
155.0007 C6H4ClN2O+ 2 155.0007 -0.04
156.0808 C11H10N+ 2 156.0808 0.41
157.0166 C6H6ClN2O+ 1 157.0163 1.93
158.0003 C6H5ClNO2+ 2 158.0003 -0.08
158.0602 C10H8NO+ 3 158.06 1.07
159.0678 C10H9NO+ 4 159.0679 -0.41
159.9619 C5H3ClNOS+ 2 159.9618 0.45
159.9797 C5H3ClNO3+ 2 159.9796 0.46
160.9933 C5H6ClN2S+ 2 160.9935 -0.89
162.0372 C9H8NS+ 1 162.0372 0.27
163.045 C9H9NS+ 1 163.045 -0.07
164.0529 C9H10NS+ 1 164.0528 0.02
171.9618 C6H3ClNOS+ 2 171.9618 -0.34
174.0379 C10H8NS+ 1 174.0372 4.04
174.055 C10H8NO2+ 3 174.055 0.2
177.9724 C5H5ClNO2S+ 2 177.9724 -0.08
178.0322 C9H8NOS+ 2 178.0321 0.33
181.0759 C12H9N2+ 2 181.076 -0.85
182.0842 C12H10N2+ 1 182.0838 1.76
188.0529 C11H10NS+ 1 188.0528 0.07
189.9724 C6H5ClNO2S+ 2 189.9724 0.14
190.0322 C10H8NOS+ 2 190.0321 0.62
191.04 C10H9NOS+ 2 191.0399 0.07
192.0478 C10H10NOS+ 2 192.0478 0.1
198.037 C12H8NS+ 1 198.0372 -0.74
204.9835 C6H6ClN2O2S+ 3 204.9833 0.87
205.9912 C6H7ClN2O2S+ 3 205.9911 0.4
209.0709 C7H15NO4S+ 3 209.0716 -3.73
213.0483 C12H9N2S+ 1 213.0481 0.87
215.0642 C12H11N2S+ 1 215.0637 2.07
226.0318 C13H8NOS+ 2 226.0321 -1.47
249.0249 C12H10ClN2S+ 2 249.0248 0.67
307.0298 C14H12ClN2O2S+ 1 307.0303 -1.41
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
58.9951 170049.5 3
66.0465 80904.5 1
70.0287 731741.7 15
72.9981 439017.2 9
74.0059 1144451 24
77.0385 69942 1
79.0542 3338041 71
86.0059 954233.5 20
87.9948 1699694.2 36
89.0383 68598.9 1
90.0105 57380 1
90.0463 380730.4 8
91.0542 5070401.3 108
93.0447 52742.8 1
95.0491 152071.6 3
100.0216 57004.1 1
102.0105 89024.1 1
103.0543 324207.2 6
106.0652 46500433.3 999
114.0008 7241611.3 155
115.0542 174479.4 3
117.0573 1890108.2 40
118.0413 16576580.9 356
118.065 11406182.7 245
119.0491 1837041.4 39
120.0805 50984.9 1
121.0105 975307.4 20
123.0263 1314941.7 28
125.0167 73101.8 1
127.0324 186451.1 4
128.0493 153634.5 3
129.0214 492790.8 10
130.0652 599485.9 12
131.0493 63844.3 1
131.0728 79810.1 1
132.0445 72257.1 1
132.0807 194793.3 4
133.0759 52817.1 1
134.0004 77000.3 1
134.0601 349492 7
135.0264 195123.4 4
137.0423 256776.7 5
143.967 60195 1
146.0601 3926106 84
147.0263 862612.1 18
150.0373 3519257.5 75
155.0007 62548.8 1
156.0808 82756.3 1
157.0166 62363.2 1
158.0003 289411.7 6
158.0602 568322 12
159.0678 83544.8 1
159.9619 70853.2 1
159.9797 204299.7 4
160.9933 325226.8 6
162.0372 1327923.2 28
163.045 205137.6 4
164.0529 2407465.1 51
171.9618 161390.3 3
174.0379 985156.4 21
174.055 10633190.1 228
177.9724 6265773.8 134
178.0322 1355486.9 29
181.0759 77217.7 1
182.0842 139268 2
188.0529 69962.7 1
189.9724 224675.8 4
190.0322 364279 7
191.04 5433491.2 116
192.0478 1176915.1 25
198.037 174193 3
204.9835 198083.3 4
205.9912 171711.1 3
209.0709 51197.4 1
213.0483 60302 1
215.0642 349262 7
226.0318 77433.9 1
249.0249 72136.4 1
307.0298 81449.9 1
//
