ACCESSION: MSBNK-Eawag-EQ301451
RECORD_TITLE: Cefalexin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 4.4 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: splash10-014i-0491000000-9222733a22e1b052ac85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 0.97
71.9913 C2H2NS- 1 71.9913 -0.47
73.0117 C3H5S- 1 73.0117 -0.75
74.0071 C2H4NS- 1 74.007 1.03
96.0456 C5H6NO- 1 96.0455 0.76
96.9992 C4H3NS- 1 96.9992 0.22
99.9861 C3H2NOS- 1 99.9863 -1.68
100.0226 C4H6NS- 1 100.0226 -0.44
100.0404 C4H6NO2- 1 100.0404 0.18
102.0019 C3H4NOS- 1 102.0019 0.21
102.0349 C7H4N- 1 102.0349 -0.22
102.0383 C4H8NS- 1 102.0383 0.35
104.0507 C7H6N- 1 104.0506 1.03
107.0615 C6H7N2- 1 107.0615 -0.02
108.0457 C6H6NO- 1 108.0455 2.43
109.0771 C6H9N2- 1 109.0771 0.17
112.0227 C5H6NS- 1 112.0226 0.59
112.0405 C5H6NO2- 1 112.0404 0.7
116.0507 C8H6N- 1 116.0506 1.1
119.0616 C7H7N2- 1 119.0615 1.16
121.0773 C7H9N2- 1 121.0771 1.14
123.0565 C6H7N2O- 1 123.0564 1
124.0227 C6H6NS- 1 124.0226 0.45
124.0404 C6H6NO2- 1 124.0404 -0.34
126.0198 C5H4NO3- 1 126.0197 0.66
126.0383 C6H8NS- 1 126.0383 0.45
128.0177 C5H6NOS- 1 128.0176 1.18
129.0014 C5H5O2S- 1 129.0016 -1.12
134.061 C8H8NO- 2 134.0611 -0.73
135.0565 C7H7N2O- 1 135.0564 0.54
137.0719 C7H9N2O- 1 137.072 -0.63
139.0874 C7H11N2O- 1 139.0877 -2.06
140.0354 C6H6NO3- 1 140.0353 0.6
142.0332 C6H8NOS- 1 142.0332 -0.34
147.0565 C8H7N2O- 2 147.0564 0.64
149.072 C8H9N2O- 1 149.072 0.02
151.0513 C7H7N2O2- 1 151.0513 0.06
152.0175 C7H6NOS- 1 152.0176 -0.25
156.0125 C6H6NO2S- 1 156.0125 0.43
158.028 C6H8NO2S- 1 158.0281 -0.59
159.0563 C9H7N2O- 1 159.0564 -0.73
162.0436 C8H6N2O2- 1 162.0435 0.64
163.0514 C8H7N2O2- 1 163.0513 0.42
165.0669 C8H9N2O2- 1 165.067 -0.43
166.0332 C8H8NOS- 1 166.0332 -0.17
169.0441 C7H9N2OS- 1 169.0441 0.19
171.0564 C10H7N2O- 2 171.0564 -0.1
172.0881 C10H10N3- 2 172.088 0.52
173.0483 C10H7NO2- 2 173.0482 0.19
173.0719 C10H9N2O- 2 173.072 -0.67
175.0512 C9H7N2O2- 1 175.0513 -0.81
181.0648 C11H7N3- 2 181.0645 1.24
187.0514 C10H7N2O2- 1 187.0513 0.32
189.067 C10H9N2O2- 1 189.067 0.36
190.0332 C10H8NOS- 1 190.0332 -0.2
196.0074 C8H6NO3S- 2 196.0074 0.17
196.031 C8H8N2O2S- 2 196.0312 -0.95
197.1084 C13H13N2- 1 197.1084 -0.37
200.059 C11H8N2O2- 1 200.0591 -0.43
201.067 C11H9N2O2- 1 201.067 0.49
205.0443 C10H9N2OS- 1 205.0441 0.79
207.0597 C10H11N2OS- 1 207.0598 -0.13
207.0925 C14H11N2- 1 207.0928 -1.55
212.1194 C13H14N3- 1 212.1193 0.42
213.034 C8H9N2O3S- 3 213.0339 0.3
213.1031 C13H13N2O- 1 213.1033 -1.2
216.0777 C11H10N3O2- 1 216.0779 -0.51
219.0775 C11H11N2O3- 1 219.0775 -0.03
224.1193 C14H14N3- 1 224.1193 -0.14
225.1033 C14H13N2O- 1 225.1033 -0.16
231.1137 C13H15N2O2- 1 231.1139 -1
233.039 C11H9N2O2S- 1 233.039 -0.18
240.1143 C14H14N3O- 1 240.1142 0.1
241.0981 C14H13N2O2- 1 241.0983 -0.5
251.0827 C15H11N2O2- 1 251.0826 0.55
252.0903 C15H12N2O2- 1 252.0904 -0.62
256.1092 C14H14N3O2- 1 256.1092 0.16
258.1069 C14H16N3S- 1 258.107 -0.59
259.0911 C14H15N2OS- 1 259.0911 0.2
268.1092 C15H14N3O2- 1 268.1092 0.33
269.0937 C15H13N2O3- 1 269.0932 1.91
274.1021 C14H16N3OS- 1 274.102 0.41
275.0861 C14H15N2O2S- 1 275.086 0.57
302.0969 C15H16N3O2S- 1 302.0969 -0.04
312.0991 C16H14N3O4- 1 312.099 0.48
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
57.9757 4289.4 1
71.9913 5389.9 2
73.0117 17998.9 6
74.0071 9573.8 3
96.0456 8917.4 3
96.9992 3298.5 1
99.9861 3003.8 1
100.0226 33578.5 12
100.0404 4415.9 1
102.0019 17743.9 6
102.0349 21946.1 8
102.0383 26351.8 10
104.0507 2821.5 1
107.0615 73383.6 28
108.0457 2756.8 1
109.0771 260035.6 100
112.0227 61053.1 23
112.0405 94738.5 36
116.0507 5046.6 1
119.0616 11410.2 4
121.0773 24370.1 9
123.0565 3615.2 1
124.0227 20970.1 8
124.0404 70485.6 27
126.0198 23878.5 9
126.0383 60195.2 23
128.0177 3898.9 1
129.0014 6383.8 2
134.061 4319.6 1
135.0565 213365.5 82
137.0719 17999.1 6
139.0874 8460.9 3
140.0354 42709.7 16
142.0332 67036.1 25
147.0565 34810.2 13
149.072 31073.4 12
151.0513 87170.5 33
152.0175 46057.9 17
156.0125 186811.4 72
158.028 43905.2 16
159.0563 23525.2 9
162.0436 39097.9 15
163.0514 48980.4 18
165.0669 228447.7 88
166.0332 78239.6 30
169.0441 107793.2 41
171.0564 5188 2
172.0881 3566.8 1
173.0483 18607 7
173.0719 301300.9 116
175.0512 33179.4 12
181.0648 21484.5 8
187.0514 64516.9 24
189.067 735433.5 284
190.0332 2999 1
196.0074 63857.1 24
196.031 21501.1 8
197.1084 12483.9 4
200.059 5472.9 2
201.067 87604.5 33
205.0443 27134.5 10
207.0597 575863.8 222
207.0925 44505.3 17
212.1194 3675.9 1
213.034 5453.1 2
213.1031 4864.3 1
216.0777 387174.6 149
219.0775 96161.5 37
224.1193 405062.2 156
225.1033 128535.1 49
231.1137 2654.4 1
233.039 1033347.9 399
240.1143 206956.6 79
241.0981 30894.8 11
251.0827 53070.2 20
252.0903 45956.9 17
256.1092 236734.5 91
258.1069 52219.8 20
259.0911 41891.4 16
268.1092 2586047.1 999
269.0937 3074.7 1
274.1021 22635.9 8
275.0861 541651.1 209
302.0969 581799.3 224
312.0991 217929.5 84
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