ACCESSION: MSBNK-Eawag-EQ301453
RECORD_TITLE: Cefalexin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 4.4 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-1910000000-4e5dbf72a62a085e6398
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.26
57.9756 CNS- 1 57.9757 -0.92
58.9961 C2H3S- 1 58.9961 -0.42
59.9914 CH2NS- 1 59.9913 1.61
60.9754 CHOS- 1 60.9754 0.18
63.9626 O2S- 1 63.9624 2.52
65.0146 C3HN2- 1 65.0145 0.59
65.9986 C3NO- 1 65.9985 0.8
66.035 C4H4N- 1 66.0349 1.02
67.0302 C3H3N2- 1 67.0302 0.72
68.0142 C3H2NO- 1 68.0142 -0.11
70.9835 C2HNS- 1 70.9835 -0.26
71.9913 C2H2NS- 1 71.9913 -0.33
72.0092 C2H2NO2- 1 72.0091 0.67
72.9992 C2H3NS- 1 72.9992 0.29
73.0118 C3H5S- 1 73.0117 0.21
74.007 C2H4NS- 1 74.007 0.22
80.0506 C5H6N- 1 80.0506 0.71
81.9758 C3NS- 1 81.9757 0.81
82.0299 C4H4NO- 1 82.0298 0.76
83.9914 C3H2NS- 1 83.9913 0.55
84.0092 C3H2NO2- 1 84.0091 0.93
84.9991 C3H3NS- 1 84.9992 -0.81
85.0295 C4H5O2- 1 85.0295 -0.39
86.0071 C3H4NS- 1 86.007 0.77
92.0506 C6H6N- 1 92.0506 0.08
93.0459 C5H5N2- 1 93.0458 0.73
94.0664 C6H8N- 1 94.0662 2.1
96.0456 C5H6NO- 1 96.0455 1.28
96.9994 C4H3NS- 1 96.9992 1.87
99.9863 C3H2NOS- 1 99.9863 0.42
100.0227 C4H6NS- 1 100.0226 0.46
100.0405 C4H6NO2- 1 100.0404 0.98
101.0397 C8H5- 1 101.0397 0.36
102.0019 C3H4NOS- 1 102.0019 -0.18
102.0351 C7H4N- 1 102.0349 1.44
104.0509 C7H6N- 1 104.0506 3.43
105.0459 C6H5N2- 1 105.0458 0.65
106.0537 C6H6N2- 1 106.0536 0.5
107.0615 C6H7N2- 1 107.0615 0.64
108.0455 C6H6NO- 1 108.0455 0.49
109.0772 C6H9N2- 1 109.0771 0.53
110.0614 C6H8NO- 1 110.0611 2.02
111.0201 C4H3N2O2- 1 111.02 0.71
112.0405 C5H6NO2- 1 112.0404 0.87
114.0384 C5H8NS- 1 114.0383 1.37
115.0226 C5H7OS- 1 115.0223 2.18
116.0507 C8H6N- 1 116.0506 1.18
117.0347 C8H5O- 1 117.0346 0.7
118.0301 C7H4NO- 1 118.0298 1.89
118.0539 C7H6N2- 2 118.0536 2.4
118.0663 C8H8N- 1 118.0662 0.74
119.0615 C7H7N2- 1 119.0615 0.15
120.0458 C7H6NO- 1 120.0455 2.44
121.0772 C7H9N2- 1 121.0771 0.73
122.0486 C6H6N2O- 1 122.0486 0.32
122.0611 C7H8NO- 1 122.0611 -0.55
123.0565 C6H7N2O- 1 123.0564 0.68
124.0227 C6H6NS- 1 124.0226 0.53
124.0404 C6H6NO2- 1 124.0404 -0.02
125.0065 C6H5OS- 1 125.0067 -1.11
126.0196 C5H4NO3- 1 126.0197 -0.29
126.0383 C6H8NS- 1 126.0383 0.29
127.9815 C4H2NO2S- 1 127.9812 2.4
128.0507 C9H6N- 2 128.0506 1.07
131.0617 C8H7N2- 2 131.0615 1.59
132.0456 C8H6NO- 1 132.0455 1.16
132.0569 C7H6N3- 2 132.0567 1.36
133.0406 C7H5N2O- 1 133.0407 -1.18
134.0487 C7H6N2O- 2 134.0486 0.88
134.0612 C8H8NO- 1 134.0611 0.54
134.0722 C7H8N3- 1 134.0724 -1.27
135.0565 C7H7N2O- 1 135.0564 0.84
136.0405 C7H6NO2- 1 136.0404 0.5
137.072 C7H9N2O- 1 137.072 -0.41
139.0877 C7H11N2O- 1 139.0877 0.38
140.0355 C6H6NO3- 1 140.0353 1.38
140.0504 C10H6N- 2 140.0506 -1.23
141.0253 C6H7NOS- 1 141.0254 -0.59
141.0495 C6H9N2S- 1 141.0492 2.32
142.0332 C6H8NOS- 1 142.0332 -0.13
143.0616 C9H7N2- 2 143.0615 1.11
144.0457 C9H6NO- 2 144.0455 1.34
145.0774 C9H9N2- 2 145.0771 1.64
147.0564 C8H7N2O- 2 147.0564 0.16
151.0513 C7H7N2O2- 1 151.0513 -0.07
152.0177 C7H6NOS- 1 152.0176 0.73
155.0614 C10H7N2- 2 155.0615 -0.53
156.0695 C10H8N2- 2 156.0693 1.05
157.0771 C10H9N2- 2 157.0771 -0.39
158.0281 C6H8NO2S- 1 158.0281 -0.34
158.0613 C10H8NO- 2 158.0611 0.9
159.0565 C9H7N2O- 2 159.0564 0.84
161.0357 C8H5N2O2- 1 161.0357 0.49
161.0721 C9H9N2O- 2 161.072 0.15
162.0437 C8H6N2O2- 1 162.0435 1.07
163.0515 C8H7N2O2- 1 163.0513 1.16
164.0351 C8H6NO3- 1 164.0353 -1.14
165.0669 C8H9N2O2- 1 165.067 -0.19
166.0331 C8H8NOS- 1 166.0332 -0.41
168.0567 C10H6N3- 2 168.0567 -0.12
169.0442 C7H9N2OS- 1 169.0441 0.25
171.0563 C10H7N2O- 2 171.0564 -0.68
172.0404 C10H6NO2- 2 172.0404 -0.19
172.088 C10H10N3- 2 172.088 -0.35
173.0482 C10H7NO2- 2 173.0482 0.02
173.0719 C10H9N2O- 2 173.072 -0.56
175.0513 C9H7N2O2- 1 175.0513 0.17
181.0646 C11H7N3- 2 181.0645 0.3
183.0927 C12H11N2- 1 183.0928 -0.23
187.0513 C10H7N2O2- 1 187.0513 -0.17
189.0493 C10H9N2S- 1 189.0492 0.51
189.0671 C10H9N2O2- 1 189.067 0.58
190.0337 C10H8NOS- 1 190.0332 2.59
192.0489 C10H10NOS- 1 192.0489 0.06
197.1087 C13H13N2- 1 197.1084 1.41
198.0929 C13H12NO- 1 198.0924 2.44
199.0512 C11H7N2O2- 1 199.0513 -0.41
200.0592 C11H8N2O2- 1 200.0591 0.32
201.0673 C11H9N2O2- 1 201.067 1.83
207.0602 C10H11N2OS- 1 207.0598 1.94
207.0928 C14H11N2- 1 207.0928 0.09
208.0884 C13H10N3- 3 208.088 1.87
213.0543 C11H7N3O2- 1 213.0544 -0.31
213.1031 C13H13N2O- 1 213.1033 -1.3
214.062 C11H8N3O2- 1 214.0622 -1.03
215.0699 C11H9N3O2- 1 215.07 -0.58
216.078 C11H10N3O2- 1 216.0779 0.74
217.0209 C11H7NO2S- 1 217.0203 2.91
222.1041 C14H12N3- 2 222.1037 1.84
223.1118 C14H13N3- 2 223.1115 1.54
224.1198 C14H14N3- 2 224.1193 2.32
225.1034 C14H13N2O- 1 225.1033 0.06
229.0983 C13H13N2O2- 1 229.0983 0.08
233.0391 C11H9N2O2S- 1 233.039 0.29
240.1143 C14H14N3O- 1 240.1142 0.18
251.0827 C15H11N2O2- 1 251.0826 0.39
252.0903 C15H12N2O2- 1 252.0904 -0.46
256.1094 C14H14N3O2- 2 256.1092 1.17
268.1093 C15H14N3O2- 1 268.1092 0.48
284.0789 C15H12N2O4- 1 284.0803 -4.74
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
56.9804 30116.5 25
57.9756 33315.1 27
58.9961 22282.1 18
59.9914 1820.6 1
60.9754 20327.3 16
63.9626 2155.8 1
65.0146 10136.9 8
65.9986 13635.6 11
66.035 4209 3
67.0302 10572.8 8
68.0142 30441.8 25
70.9835 19958.2 16
71.9913 31726.9 26
72.0092 24236.6 20
72.9992 8639.1 7
73.0118 46198.4 38
74.007 192723.8 161
80.0506 16203.9 13
81.9758 3979.9 3
82.0299 2162.5 1
83.9914 18096 15
84.0092 9136.7 7
84.9991 3170.2 2
85.0295 11433.8 9
86.0071 2814.1 2
92.0506 25546.3 21
93.0459 41646.5 34
94.0664 2535.8 2
96.0456 24939.6 20
96.9994 5315.7 4
99.9863 43661.8 36
100.0227 31369.4 26
100.0405 2499 2
101.0397 4128.8 3
102.0019 2127.9 1
102.0351 33438.7 27
104.0509 3149 2
105.0459 41212 34
106.0537 4563.7 3
107.0615 505009.4 422
108.0455 76504.8 63
109.0772 314664.1 262
110.0614 11892.6 9
111.0201 11657.9 9
112.0405 166850.2 139
114.0384 32512.8 27
115.0226 17205.4 14
116.0507 73166.3 61
117.0347 3867.1 3
118.0301 5155 4
118.0539 3033.2 2
118.0663 9207.5 7
119.0615 13680.7 11
120.0458 3578 2
121.0772 131563.6 109
122.0486 25673.1 21
122.0611 4130.2 3
123.0565 53275.8 44
124.0227 48724.2 40
124.0404 66296 55
125.0065 2789.3 2
126.0196 2626.3 2
126.0383 28356.3 23
127.9815 3019.2 2
128.0507 4499.6 3
131.0617 2194.9 1
132.0456 2294.9 1
132.0569 9218.2 7
133.0406 3373.7 2
134.0487 4113.8 3
134.0612 40205 33
134.0722 4334.9 3
135.0565 222645.6 186
136.0405 4507.1 3
137.072 32500.7 27
139.0877 2589.5 2
140.0355 3972.8 3
140.0504 2286.7 1
141.0253 4720.7 3
141.0495 2517.7 2
142.0332 226338 189
143.0616 4342 3
144.0457 3444.6 2
145.0774 2914.2 2
147.0564 12248.7 10
151.0513 19074.4 15
152.0177 24852.6 20
155.0614 3545.8 2
156.0695 34664 28
157.0771 10500.3 8
158.0281 40807.4 34
158.0613 3222.7 2
159.0565 19097.7 15
161.0357 4435 3
161.0721 9114.6 7
162.0437 49471.6 41
163.0515 4250.3 3
164.0351 3660.3 3
165.0669 12632.6 10
166.0331 7788.7 6
168.0567 12678.6 10
169.0442 30622.1 25
171.0563 16833.4 14
172.0404 25429 21
172.088 4174.6 3
173.0482 144938.5 121
173.0719 1195505.7 999
175.0513 10544 8
181.0646 36327.3 30
183.0927 14632.3 12
187.0513 24052.6 20
189.0493 69829.3 58
189.0671 88541.8 73
190.0337 13032.4 10
192.0489 5273.9 4
197.1087 12123.6 10
198.0929 2828.1 2
199.0512 25378.7 21
200.0592 117219.2 97
201.0673 2744 2
207.0602 27993.2 23
207.0928 204527.9 170
208.0884 17336.5 14
213.0543 4466.9 3
213.1031 3368.5 2
214.062 2596.4 2
215.0699 7811.1 6
216.078 61656.8 51
217.0209 2572.2 2
222.1041 4185.1 3
223.1118 3834.3 3
224.1198 18450.2 15
225.1034 20040 16
229.0983 2568 2
233.0391 227651.8 190
240.1143 18550.2 15
251.0827 22699.2 18
252.0903 8316 6
256.1094 22664.4 18
268.1093 11233.3 9
284.0789 2541.2 2
//
