ACCESSION: MSBNK-Eawag-EQ301452
RECORD_TITLE: Cefalexin; 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 3014
CH$NAME: Cefalexin
CH$NAME: 7-[(2-amino-1-oxo-2-phenylethyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O4S
CH$EXACT_MASS: 347.09398
CH$SMILES: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
CH$LINK: CAS
105879-42-3
CH$LINK: PUBCHEM
CID:5251862
CH$LINK: INCHIKEY
ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2565
CH$LINK: COMPTOX
DTXSID20274382
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 346.0868
MS$FOCUSED_ION: PRECURSOR_M/Z 346.0867
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: splash10-05fr-0940000000-6dab290824abf76c00ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9805 C2HS- 1 56.9804 1.15
57.9757 CNS- 1 57.9757 0.28
58.9961 C2H3S- 1 58.9961 -0.59
60.9754 CHOS- 1 60.9754 0.01
65.0145 C3HN2- 1 65.0145 -0.33
68.0142 C3H2NO- 1 68.0142 -0.4
70.9835 C2HNS- 1 70.9835 -0.12
71.9913 C2H2NS- 1 71.9913 -0.75
72.0091 C2H2NO2- 1 72.0091 -0.44
73.0118 C3H5S- 1 73.0117 0.21
74.007 C2H4NS- 1 74.007 -0.05
80.0505 C5H6N- 1 80.0506 -0.41
83.9914 C3H2NS- 1 83.9913 0.79
84.0091 C3H2NO2- 1 84.0091 0.33
85.0119 C4H5S- 1 85.0117 1.47
85.0295 C4H5O2- 1 85.0295 0.32
92.0505 C6H6N- 1 92.0506 -0.79
93.0458 C5H5N2- 1 93.0458 -0.13
94.0663 C6H8N- 1 94.0662 1.03
96.0455 C5H6NO- 1 96.0455 -0.08
96.9992 C4H3NS- 1 96.9992 0.22
99.9862 C3H2NOS- 1 99.9863 -0.28
100.0227 C4H6NS- 1 100.0226 0.46
100.0404 C4H6NO2- 1 100.0404 0.18
102.002 C3H4NOS- 1 102.0019 1.19
102.035 C7H4N- 1 102.0349 0.76
102.0384 C4H8NS- 1 102.0383 1.53
104.0507 C7H6N- 1 104.0506 1.03
105.0457 C6H5N2- 1 105.0458 -0.68
107.0615 C6H7N2- 1 107.0615 0.36
108.0456 C6H6NO- 1 108.0455 0.58
109.0772 C6H9N2- 1 109.0771 0.44
110.0613 C6H8NO- 1 110.0611 1.48
111.0201 C4H3N2O2- 1 111.02 0.53
112.0227 C5H6NS- 1 112.0226 0.68
112.0405 C5H6NO2- 1 112.0404 0.61
114.0383 C5H8NS- 1 114.0383 0.32
115.0222 C5H7OS- 1 115.0223 -0.95
116.0507 C8H6N- 1 116.0506 1.53
117.0347 C8H5O- 1 117.0346 0.78
118.03 C7H4NO- 1 118.0298 1.38
118.0538 C7H6N2- 2 118.0536 0.96
118.0663 C8H8N- 1 118.0662 0.91
119.0615 C7H7N2- 1 119.0615 0.32
120.0455 C7H6NO- 1 120.0455 0.44
121.0772 C7H9N2- 1 121.0771 0.56
122.0486 C6H6N2O- 1 122.0486 -0.01
122.0609 C7H8NO- 1 122.0611 -2.03
123.0565 C6H7N2O- 1 123.0564 0.76
124.0226 C6H6NS- 1 124.0226 -0.19
124.0404 C6H6NO2- 1 124.0404 -0.1
126.0197 C5H4NO3- 1 126.0197 0.19
126.0383 C6H8NS- 1 126.0383 0.13
127.9816 C4H2NO2S- 1 127.9812 3.65
128.0176 C5H6NOS- 1 128.0176 0.01
128.0508 C9H6N- 2 128.0506 2.01
129.0018 C5H5O2S- 1 129.0016 1.83
132.0456 C8H6NO- 1 132.0455 1.16
132.0567 C7H6N3- 1 132.0567 -0.08
133.041 C7H5N2O- 2 133.0407 1.68
134.0485 C7H6N2O- 1 134.0486 -0.16
134.0612 C8H8NO- 1 134.0611 0.39
135.0565 C7H7N2O- 1 135.0564 0.77
136.0403 C7H6NO2- 1 136.0404 -0.75
137.072 C7H9N2O- 1 137.072 -0.05
139.0877 C7H11N2O- 1 139.0877 0.17
140.0176 C6H6NOS- 1 140.0176 0.37
140.0354 C6H6NO3- 1 140.0353 0.38
141.0494 C6H9N2S- 1 141.0492 1.68
142.0331 C6H8NOS- 1 142.0332 -0.48
145.0771 C9H9N2- 2 145.0771 -0.22
146.0611 C9H8NO- 2 146.0611 -0.05
147.0564 C8H7N2O- 2 147.0564 0.09
149.072 C8H9N2O- 1 149.072 0.02
151.0512 C7H7N2O2- 1 151.0513 -0.4
152.0175 C7H6NOS- 1 152.0176 -0.25
156.0126 C6H6NO2S- 1 156.0125 0.62
156.0693 C10H8N2- 2 156.0693 -0.24
157.0769 C10H9N2- 1 157.0771 -1.41
158.0282 C6H8NO2S- 1 158.0281 0.17
159.0564 C9H7N2O- 2 159.0564 0.27
161.0358 C8H5N2O2- 1 161.0357 0.74
161.0718 C9H9N2O- 1 161.072 -1.41
162.0436 C8H6N2O2- 1 162.0435 0.52
163.0512 C8H7N2O2- 1 163.0513 -0.74
164.0353 C8H6NO3- 1 164.0353 0.2
165.0669 C8H9N2O2- 1 165.067 -0.19
166.0331 C8H8NOS- 1 166.0332 -0.59
167.0287 C7H7N2OS- 1 167.0285 1.27
168.057 C10H6N3- 2 168.0567 1.42
169.0441 C7H9N2OS- 1 169.0441 0.19
171.0565 C10H7N2O- 2 171.0564 0.84
172.0403 C10H6NO2- 2 172.0404 -0.71
172.088 C10H10N3- 2 172.088 0.05
173.0481 C10H7NO2- 2 173.0482 -0.85
173.0719 C10H9N2O- 2 173.072 -0.67
175.0513 C9H7N2O2- 1 175.0513 -0.18
181.0646 C11H7N3- 2 181.0645 0.47
182.0977 C13H12N- 2 182.0975 1.19
183.0927 C12H11N2- 1 183.0928 -0.12
187.0514 C10H7N2O2- 1 187.0513 0.48
189.0494 C10H9N2S- 1 189.0492 1.04
189.067 C10H9N2O2- 1 189.067 0.31
190.0332 C10H8NOS- 1 190.0332 -0.04
192.0491 C10H10NOS- 1 192.0489 1.05
196.0073 C8H6NO3S- 2 196.0074 -0.35
196.0313 C8H8N2O2S- 2 196.0312 0.63
197.1087 C13H13N2- 1 197.1084 1.41
198.0924 C13H12NO- 2 198.0924 -0.14
199.0513 C11H7N2O2- 1 199.0513 0.1
200.0591 C11H8N2O2- 1 200.0591 0.02
201.0669 C11H9N2O2- 1 201.067 -0.35
205.0441 C10H9N2OS- 1 205.0441 -0.13
207.0598 C10H11N2OS- 1 207.0598 0.01
207.0927 C14H11N2- 1 207.0928 -0.35
208.0876 C13H10N3- 1 208.088 -1.78
212.1194 C13H14N3- 1 212.1193 0.28
213.0336 C8H9N2O3S- 3 213.0339 -1.49
213.0547 C11H7N3O2- 1 213.0544 1.29
213.1037 C13H13N2O- 1 213.1033 1.52
214.062 C11H8N3O2- 1 214.0622 -1.07
215.07 C11H9N3O2- 1 215.07 -0.16
216.0777 C11H10N3O2- 1 216.0779 -0.56
217.0203 C11H7NO2S- 1 217.0203 -0.08
219.0773 C11H11N2O3- 1 219.0775 -0.8
222.1037 C14H12N3- 1 222.1037 0.36
223.1116 C14H13N3- 1 223.1115 0.38
224.1193 C14H14N3- 1 224.1193 -0.05
225.1034 C14H13N2O- 1 225.1033 0.06
229.0983 C13H13N2O2- 1 229.0983 0.04
231.1137 C13H15N2O2- 1 231.1139 -0.7
233.039 C11H9N2O2S- 1 233.039 -0.14
240.1143 C14H14N3O- 1 240.1142 0.23
241.0984 C14H13N2O2- 1 241.0983 0.45
251.0825 C15H11N2O2- 1 251.0826 -0.48
252.0904 C15H12N2O2- 1 252.0904 -0.06
256.1091 C14H14N3O2- 1 256.1092 -0.04
258.1067 C14H16N3S- 1 258.107 -1.33
259.0916 C14H15N2OS- 1 259.0911 1.94
268.1093 C15H14N3O2- 1 268.1092 0.52
269.0928 C15H13N2O3- 1 269.0932 -1.25
274.1024 C14H16N3OS- 1 274.102 1.73
275.0861 C14H15N2O2S- 1 275.086 0.57
284.081 C15H12N2O4- 1 284.0803 2.52
302.0967 C15H16N3O2S- 1 302.0969 -0.53
312.0984 C16H14N3O4- 1 312.099 -1.76
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
56.9805 10719.9 8
57.9757 14272.2 11
58.9961 18994.6 15
60.9754 3908.9 3
65.0145 2308.8 1
68.0142 2698 2
70.9835 5075.7 4
71.9913 19167.4 15
72.0091 27736.7 22
73.0118 49548.3 39
74.007 101477.3 81
80.0505 10042.3 8
83.9914 10853.6 8
84.0091 9069.7 7
85.0119 4234.4 3
85.0295 17738.5 14
92.0505 16629.2 13
93.0458 15667.6 12
94.0663 2849.1 2
96.0455 17281.5 13
96.9992 9726.2 7
99.9862 19302.1 15
100.0227 39425 31
100.0404 8949.2 7
102.002 11437.4 9
102.035 30600.5 24
102.0384 9387 7
104.0507 3462.4 2
105.0457 21854.4 17
107.0615 359107.8 289
108.0456 26158.6 21
109.0772 434898.7 350
110.0613 19320.9 15
111.0201 3057.5 2
112.0227 31206.8 25
112.0405 203021 163
114.0383 12291.4 9
115.0222 4465.7 3
116.0507 39184.1 31
117.0347 8575.3 6
118.03 2605.3 2
118.0538 4621.3 3
118.0663 3707 2
119.0615 18298.5 14
120.0455 3481.7 2
121.0772 148236.2 119
122.0486 17988 14
122.0609 2557.1 2
123.0565 44411.5 35
124.0226 44660.7 36
124.0404 95228 76
126.0197 15175.3 12
126.0383 52638.3 42
127.9816 2902.9 2
128.0176 2574.5 2
128.0508 3592 2
129.0018 2817.8 2
132.0456 3277.1 2
132.0567 3469.6 2
133.041 3539.5 2
134.0485 2537.1 2
134.0612 39848.4 32
135.0565 273216.8 220
136.0403 5086.4 4
137.072 64678.3 52
139.0877 11518.4 9
140.0176 5261.7 4
140.0354 16231.4 13
141.0494 4409 3
142.0331 326655.4 263
145.0771 2624.3 2
146.0611 8935 7
147.0564 39049.2 31
149.072 4689.8 3
151.0512 73306.9 59
152.0175 33711.2 27
156.0126 11421.7 9
156.0693 9009.4 7
157.0769 9507.1 7
158.0282 85647.7 69
159.0564 25883.2 20
161.0358 4328.2 3
161.0718 2556.8 2
162.0436 108278.9 87
163.0512 20378.4 16
164.0353 12453.8 10
165.0669 122210.7 98
166.0331 36769.5 29
167.0287 3646.3 2
168.057 3304.8 2
169.0441 111765.9 90
171.0565 27826.6 22
172.0403 14728.9 11
172.088 10522 8
173.0481 90648.9 73
173.0719 1238325.6 999
175.0513 28493.9 22
181.0646 61052.1 49
182.0977 4814.7 3
183.0927 21072.5 16
187.0514 51368 41
189.0494 120420.1 97
189.067 396127.3 319
190.0332 5271.9 4
192.0491 5499.9 4
196.0073 11127.6 8
196.0313 5068.9 4
197.1087 28294.6 22
198.0924 9052.8 7
199.0513 13826.5 11
200.0591 60324.5 48
201.0669 41512.3 33
205.0441 13691.9 11
207.0598 277310.6 223
207.0927 162921.2 131
208.0876 20162.2 16
212.1194 16235.8 13
213.0336 9251.4 7
213.0547 2502.4 2
213.1037 18720.1 15
214.062 2633.7 2
215.07 10037.3 8
216.0777 290935.1 234
217.0203 4632.1 3
219.0773 9886.2 7
222.1037 11963.1 9
223.1116 2470.7 1
224.1193 295025 238
225.1034 85307.8 68
229.0983 9029.2 7
231.1137 2791 2
233.039 705139.9 568
240.1143 152849.1 123
241.0984 21922.9 17
251.0825 20522.1 16
252.0904 75589.7 60
256.1091 162031.9 130
258.1067 10291.3 8
259.0916 3459.5 2
268.1093 251119.5 202
269.0928 3090.9 2
274.1024 5500.1 4
275.0861 132433.9 106
284.081 10779.4 8
302.0967 10013.4 8
312.0984 4675 3
//
