ACCESSION: MSBNK-Eawag-EQ301456
RECORD_TITLE: Cefalexin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0ab9-8900000000-71394da5d5496b507785
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.33
56.9804 C2HS- 1 56.9804 -0.78
57.9757 CNS- 1 57.9757 -0.41
58.9961 C2H3S- 1 58.9961 -0.59
59.9914 CH2NS- 1 59.9913 0.77
60.9754 CHOS- 1 60.9754 0.01
63.9625 O2S- 1 63.9624 1.43
65.0145 C3HN2- 1 65.0145 -0.18
65.9985 C3NO- 1 65.9985 -0.26
66.035 C4H4N- 1 66.0349 1.02
67.0302 C3H3N2- 1 67.0302 0.72
68.0142 C3H2NO- 1 68.0142 0.48
70.9835 C2HNS- 1 70.9835 0.3
71.9913 C2H2NS- 1 71.9913 -0.05
72.0092 C2H2NO2- 1 72.0091 0.81
72.9754 C2HOS- 1 72.9754 0.15
72.9992 C2H3NS- 1 72.9992 -0.26
73.0118 C3H5S- 1 73.0117 0.62
74.007 C2H4NS- 1 74.007 0.36
78.0349 C5H4N- 1 78.0349 -0.03
80.0506 C5H6N- 1 80.0506 0.47
81.9757 C3NS- 1 81.9757 0.57
82.0172 C3H2N2O- 1 82.0173 -0.5
83.9913 C3H2NS- 1 83.9913 -0.88
84.9992 C3H3NS- 1 84.9992 -0.1
86.0071 C3H4NS- 1 86.007 0.89
87.0275 C4H7S- 1 87.0274 1.32
92.0506 C6H6N- 1 92.0506 0.4
93.0459 C5H5N2- 1 93.0458 1.27
96.0456 C5H6NO- 1 96.0455 0.86
96.9993 C4H3NS- 1 96.9992 0.84
97.9946 C3H2N2S- 1 97.9944 2.06
98.007 C4H4NS- 1 98.007 0.47
99.9863 C3H2NOS- 1 99.9863 0.62
100.0227 C4H6NS- 1 100.0226 0.46
101.0397 C8H5- 1 101.0397 0.36
102.035 C7H4N- 1 102.0349 0.37
104.038 C6H4N2- 1 104.038 0.13
105.0459 C6H5N2- 1 105.0458 1.03
106.0536 C6H6N2- 1 106.0536 -0.82
107.0615 C6H7N2- 1 107.0615 0.73
108.0456 C6H6NO- 1 108.0455 0.86
109.0772 C6H9N2- 1 109.0771 0.62
110.0068 C5H4NS- 1 110.007 -1.85
112.0406 C5H6NO2- 1 112.0404 1.41
114.0386 C5H8NS- 1 114.0383 2.42
116.0508 C8H6N- 1 116.0506 1.7
117.0347 C8H5O- 1 117.0346 1.21
119.0251 C6H3N2O- 1 119.0251 -0.22
121.0408 C6H5N2O- 1 121.0407 0.36
121.077 C7H9N2- 1 121.0771 -1.25
122.0486 C6H6N2O- 1 122.0486 0.23
123.0565 C6H7N2O- 1 123.0564 1
124.0226 C6H6NS- 1 124.0226 -0.35
124.0405 C6H6NO2- 1 124.0404 0.79
133.0408 C7H5N2O- 2 133.0407 0.25
134.0612 C8H8NO- 1 134.0611 0.62
135.0565 C7H7N2O- 1 135.0564 0.84
140.0175 C6H6NOS- 1 140.0176 -0.49
140.0505 C10H6N- 2 140.0506 -0.59
141.0255 C6H7NOS- 1 141.0254 0.61
142.0332 C6H8NOS- 1 142.0332 -0.13
143.0614 C9H7N2- 1 143.0615 -0.57
155.0617 C10H7N2- 2 155.0615 1.28
156.0695 C10H8N2- 2 156.0693 1.43
161.0353 C8H5N2O2- 1 161.0357 -2.18
168.0565 C10H6N3- 1 168.0567 -1.31
171.0566 C10H7N2O- 2 171.0564 1.48
172.0406 C10H6NO2- 2 172.0404 0.98
173.048 C10H7NO2- 2 173.0482 -1.37
173.072 C10H9N2O- 2 173.072 -0.04
191.0616 C13H7N2- 2 191.0615 0.88
199.0513 C11H7N2O2- 1 199.0513 -0.11
207.0928 C14H11N2- 1 207.0928 0.38
208.0882 C13H10N3- 2 208.088 0.76
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
55.0189 22103 69
56.9804 41007.4 129
57.9757 39237.3 123
58.9961 55068.2 173
59.9914 11510.6 36
60.9754 23330.6 73
63.9625 3510.4 11
65.0145 61317.5 192
65.9985 37126.6 116
66.035 9451.6 29
67.0302 8975 28
68.0142 28864.1 90
70.9835 64445.2 202
71.9913 48340.8 152
72.0092 4862.6 15
72.9754 8383.2 26
72.9992 18730.4 58
73.0118 28550.1 89
74.007 127991 402
78.0349 4690.5 14
80.0506 12284.3 38
81.9757 8323.3 26
82.0172 4608.7 14
83.9913 11853.2 37
84.9992 17021.7 53
86.0071 3697.8 11
87.0275 5094.3 16
92.0506 4208.2 13
93.0459 26622.3 83
96.0456 8559 26
96.9993 2922.6 9
97.9946 3581.7 11
98.007 4447.2 13
99.9863 39814.8 125
100.0227 4553.7 14
101.0397 13513.7 42
102.035 14956.8 47
104.038 2417.4 7
105.0459 31915.8 100
106.0536 2756.2 8
107.0615 317537.4 999
108.0456 22901.8 72
109.0772 36574.6 115
110.0068 2760.3 8
112.0406 25371.5 79
114.0386 8750.7 27
116.0508 80691.5 253
117.0347 14151.8 44
119.0251 3609 11
121.0408 11815.3 37
121.077 3404.2 10
122.0486 13629.9 42
123.0565 19867.4 62
124.0226 11786 37
124.0405 2414.9 7
133.0408 3430.4 10
134.0612 3353.9 10
135.0565 55266.2 173
140.0175 3144.3 9
140.0505 10490.5 33
141.0255 5104.9 16
142.0332 11925.3 37
143.0614 3491 10
155.0617 9045.2 28
156.0695 16313.1 51
161.0353 3829.9 12
168.0565 3199.5 10
171.0566 2483.8 7
172.0406 3040 9
173.048 4159 13
173.072 63729.6 200
191.0616 31460.3 98
199.0513 2863.2 9
207.0928 41828.1 131
208.0882 4796.4 15
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