ACCESSION: MSBNK-Eawag-EQ301454
RECORD_TITLE: Cefalexin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 4.4 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-2910000000-b14269773e2c18faa8eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 0.03
56.9804 C2HS- 1 56.9804 -0.61
57.9756 CNS- 1 57.9757 -0.92
58.9961 C2H3S- 1 58.9961 -0.59
59.9914 CH2NS- 1 59.9913 1.11
60.9753 CHOS- 1 60.9754 -0.48
63.9625 O2S- 1 63.9624 0.33
65.0146 C3HN2- 1 65.0145 0.9
65.9985 C3NO- 1 65.9985 -0.41
66.0349 C4H4N- 1 66.0349 -0.34
67.0302 C3H3N2- 1 67.0302 0.72
68.0142 C3H2NO- 1 68.0142 -0.25
70.9835 C2HNS- 1 70.9835 -0.26
71.9913 C2H2NS- 1 71.9913 0.09
72.0092 C2H2NO2- 1 72.0091 0.81
72.9992 C2H3NS- 1 72.9992 0.84
73.0118 C3H5S- 1 73.0117 0.07
74.007 C2H4NS- 1 74.007 0.09
78.0351 C5H4N- 1 78.0349 1.76
80.0506 C5H6N- 1 80.0506 0.47
81.046 C4H5N2- 1 81.0458 1.83
81.9757 C3NS- 1 81.9757 0.57
82.0298 C4H4NO- 1 82.0298 -0.09
83.9913 C3H2NS- 1 83.9913 0.08
84.9991 C3H3NS- 1 84.9992 -0.34
85.0116 C4H5S- 1 85.0117 -1.35
85.0296 C4H5O2- 1 85.0295 0.55
87.0274 C4H7S- 1 87.0274 0.06
92.0506 C6H6N- 1 92.0506 0.73
93.0459 C5H5N2- 1 93.0458 0.41
96.0456 C5H6NO- 1 96.0455 0.86
96.9992 C4H3NS- 1 96.9992 0.32
97.9946 C3H2N2S- 1 97.9944 1.35
98.0069 C4H4NS- 1 98.007 -0.65
99.9863 C3H2NOS- 1 99.9863 0.52
100.0227 C4H6NS- 1 100.0226 0.76
100.0405 C4H6NO2- 1 100.0404 0.58
101.0069 C4H5OS- 1 101.0067 1.89
101.0397 C8H5- 1 101.0397 0.56
102.0019 C3H4NOS- 1 102.0019 -0.57
102.035 C7H4N- 1 102.0349 1.05
104.0507 C7H6N- 1 104.0506 1.61
105.0459 C6H5N2- 1 105.0458 0.94
106.0536 C6H6N2- 1 106.0536 -0.54
107.0615 C6H7N2- 1 107.0615 0.54
108.0455 C6H6NO- 1 108.0455 0.49
109.0772 C6H9N2- 1 109.0771 0.53
110.061 C6H8NO- 1 110.0611 -1.61
111.02 C4H3N2O2- 1 111.02 0.17
112.0405 C5H6NO2- 1 112.0404 0.79
114.0383 C5H8NS- 1 114.0383 0.4
115.0223 C5H7OS- 1 115.0223 -0.26
116.0507 C8H6N- 1 116.0506 1.44
117.0347 C8H5O- 1 117.0346 0.61
118.0299 C7H4NO- 1 118.0298 0.95
118.0665 C8H8N- 1 118.0662 2.35
119.0251 C6H3N2O- 1 119.0251 0.37
119.0615 C7H7N2- 1 119.0615 0.07
121.0772 C7H9N2- 1 121.0771 0.98
122.0486 C6H6N2O- 1 122.0486 0.56
122.0614 C7H8NO- 1 122.0611 2.07
123.0565 C6H7N2O- 1 123.0564 0.6
124.0227 C6H6NS- 1 124.0226 0.29
124.0404 C6H6NO2- 1 124.0404 -0.02
126.0383 C6H8NS- 1 126.0383 0.05
127.9815 C4H2NO2S- 1 127.9812 2.24
128.0507 C9H6N- 2 128.0506 0.92
131.0616 C8H7N2- 2 131.0615 0.83
132.0569 C7H6N3- 2 132.0567 1.28
133.0407 C7H5N2O- 1 133.0407 -0.57
134.0611 C8H8NO- 2 134.0611 0.09
134.0722 C7H8N3- 1 134.0724 -1.42
135.0565 C7H7N2O- 1 135.0564 0.69
136.0401 C7H6NO2- 1 136.0404 -2.29
137.0721 C7H9N2O- 1 137.072 0.17
140.0179 C6H6NOS- 1 140.0176 2.3
140.0504 C10H6N- 2 140.0506 -1.16
141.0255 C6H7NOS- 1 141.0254 0.47
142.0332 C6H8NOS- 1 142.0332 -0.27
143.0612 C9H7N2- 1 143.0615 -1.62
144.0453 C9H6NO- 2 144.0455 -1.02
146.0613 C9H8NO- 1 146.0611 1.18
147.0565 C8H7N2O- 2 147.0564 0.91
149.043 C9H9S- 1 149.043 -0.03
151.0515 C7H7N2O2- 1 151.0513 1.05
152.0176 C7H6NOS- 1 152.0176 0.08
155.0616 C10H7N2- 2 155.0615 0.63
156.0694 C10H8N2- 2 156.0693 0.47
157.077 C10H9N2- 1 157.0771 -0.78
158.028 C6H8NO2S- 1 158.0281 -0.65
158.061 C10H8NO- 3 158.0611 -0.62
159.0562 C9H7N2O- 1 159.0564 -0.98
161.036 C8H5N2O2- 1 161.0357 2.29
162.0435 C8H6N2O2- 1 162.0435 -0.04
168.0567 C10H6N3- 2 168.0567 -0.24
169.0443 C7H9N2OS- 1 169.0441 0.96
171.0563 C10H7N2O- 2 171.0564 -0.62
172.0404 C10H6NO2- 2 172.0404 0.22
173.0482 C10H7NO2- 2 173.0482 -0.04
173.0719 C10H9N2O- 2 173.072 -0.5
181.0647 C11H7N3- 2 181.0645 0.58
182.0974 C13H12N- 2 182.0975 -0.73
183.0926 C12H11N2- 1 183.0928 -0.72
187.0514 C10H7N2O2- 1 187.0513 0.58
189.0492 C10H9N2S- 1 189.0492 -0.12
189.0669 C10H9N2O2- 1 189.067 -0.22
190.0332 C10H8NOS- 1 190.0332 -0.2
191.0614 C13H7N2- 2 191.0615 -0.17
197.1091 C13H13N2- 1 197.1084 3.34
199.0513 C11H7N2O2- 1 199.0513 0.15
200.0592 C11H8N2O2- 1 200.0591 0.22
207.0928 C14H11N2- 1 207.0928 -0.01
208.0879 C13H10N3- 2 208.088 -0.68
213.103 C13H13N2O- 1 213.1033 -1.39
216.0778 C11H10N3O2- 1 216.0779 -0.28
223.1119 C14H13N3- 2 223.1115 1.95
224.1199 C14H14N3- 2 224.1193 2.81
225.103 C14H13N2O- 1 225.1033 -1.58
229.0985 C13H13N2O2- 1 229.0983 1.22
233.0391 C11H9N2O2S- 1 233.039 0.12
240.1142 C14H14N3O- 1 240.1142 -0.19
251.0829 C15H11N2O2- 1 251.0826 1.27
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
55.0189 7364.6 8
56.9804 27248.9 31
57.9756 39300.4 45
58.9961 30850.9 35
59.9914 3210.3 3
60.9753 18027.2 21
63.9625 2745 3
65.0146 17287.9 20
65.9985 36052.4 42
66.0349 9034.4 10
67.0302 18502.5 21
68.0142 52211.8 60
70.9835 33709 39
71.9913 37256.2 43
72.0092 17751.8 20
72.9992 8559.7 9
73.0118 46602.6 54
74.007 190909.4 222
78.0351 2466.7 2
80.0506 17564.9 20
81.046 2391.3 2
81.9757 8161.1 9
82.0298 4179.5 4
83.9913 21896.2 25
84.9991 5178 6
85.0116 3153.7 3
85.0296 12825.4 14
87.0274 13133.9 15
92.0506 24466.1 28
93.0459 45407.3 52
96.0456 29274.4 34
96.9992 4810.2 5
97.9946 3301.1 3
98.0069 3675.4 4
99.9863 61106.9 71
100.0227 19295.3 22
100.0405 3403.1 3
101.0069 2713.3 3
101.0397 14438 16
102.0019 1899.9 2
102.035 27921.3 32
104.0507 8327.2 9
105.0459 32253.7 37
106.0536 8167.3 9
107.0615 528236.7 615
108.0455 87037.8 101
109.0772 217229.6 253
110.061 4486.7 5
111.02 7893.1 9
112.0405 127943.8 149
114.0383 32748.8 38
115.0223 16108.4 18
116.0507 89743.2 104
117.0347 21084.6 24
118.0299 3457.6 4
118.0665 3197.2 3
119.0251 3619.5 4
119.0615 11487 13
121.0772 76599 89
122.0486 22763.1 26
122.0614 10611.3 12
123.0565 43964.5 51
124.0227 38482.3 44
124.0404 36032.2 41
126.0383 18470 21
127.9815 3156.5 3
128.0507 3386.9 3
131.0616 4558.8 5
132.0569 4694.8 5
133.0407 10151.6 11
134.0611 25722 29
134.0722 2552.6 2
135.0565 178283.7 207
136.0401 2874.3 3
137.0721 22697.9 26
140.0179 2251.8 2
140.0504 4501.4 5
141.0255 9594.7 11
142.0332 140192.2 163
143.0612 8624.7 10
144.0453 2762.1 3
146.0613 3968.8 4
147.0565 4637.3 5
149.043 4109.3 4
151.0515 4706.7 5
152.0176 14976.3 17
155.0616 11997.3 13
156.0694 49129.7 57
157.077 9244 10
158.028 18608.6 21
158.061 8420.7 9
159.0562 4633.4 5
161.036 2717.7 3
162.0435 26896 31
168.0567 4669.4 5
169.0443 8728 10
171.0563 19690.9 22
172.0404 18586.4 21
173.0482 107324.9 125
173.0719 857178.7 999
181.0647 18621.8 21
182.0974 2215.8 2
183.0926 4200.2 4
187.0514 18010.9 20
189.0492 22805.5 26
189.0669 35357.9 41
190.0332 10927 12
191.0614 4045.7 4
197.1091 2607.6 3
199.0513 22181.4 25
200.0592 72221.6 84
207.0928 189502.9 220
208.0879 15759.6 18
213.103 3477.8 4
216.0778 18842 21
223.1119 2725.4 3
224.1199 2550.1 2
225.103 2188.1 2
229.0985 2299 2
233.0391 76545.8 89
240.1142 3087.6 3
251.0829 12116.7 14
//