ACCESSION: MSBNK-Eawag-EQ366207
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3662
CH$NAME: Cefadroxil
CH$NAME: 7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O5S
CH$EXACT_MASS: 363.08889
CH$SMILES: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)
CH$LINK: CAS
50370-12-2
CH$LINK: KEGG
C06878
CH$LINK: PUBCHEM
CID:2610
CH$LINK: INCHIKEY
BOEGTKLJZSQCCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2511
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 364.0954
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0962
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0a4r-9300000000-c169dd61d5353746f018
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.46
52.0308 C4H4+ 1 52.0308 0.93
53.0023 C3HO+ 1 53.0022 1.49
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 1.67
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 0.71
56.0132 C2H2NO+ 1 56.0131 1.25
56.0495 C3H6N+ 1 56.0495 0.26
57.9872 C2H2S+ 1 57.9872 0.47
58.995 C2H3S+ 1 58.995 0.72
59.9665 COS+ 1 59.9664 0.38
59.9903 CH2NS+ 1 59.9902 1.06
63.023 C5H3+ 1 63.0229 1.32
65.0386 C5H5+ 1 65.0386 0.67
66.0338 C4H4N+ 1 66.0338 -0.24
66.0464 C5H6+ 1 66.0464 0.43
67.0417 C4H5N+ 1 67.0417 0.44
67.0543 C5H7+ 1 67.0542 0.5
68.0495 C4H6N+ 1 68.0495 0.51
68.9794 C3HS+ 1 68.9793 0.47
69.0447 C3H5N2+ 1 69.0447 0.22
69.9923 C2NO2+ 1 69.9924 -0.5
70.0287 C3H4NO+ 1 70.0287 -0.29
70.0652 C4H8N+ 1 70.0651 0.92
74.006 C2H4NS+ 1 74.0059 1.53
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 0.49
79.0179 C5H3O+ 1 79.0178 1
79.0542 C6H7+ 1 79.0542 0.04
80.0496 C5H6N+ 1 80.0495 1.05
81.0335 C5H5O+ 1 81.0335 0.23
82.0414 C5H6O+ 1 82.0413 0.78
82.0651 C5H8N+ 1 82.0651 -0.8
84.0444 C4H6NO+ 1 84.0444 0.59
85.0108 C4H5S+ 1 85.0106 1.91
86.0059 C3H4NS+ 1 86.0059 0.27
86.9899 C3H3OS+ 1 86.9899 0.32
89.0386 C7H5+ 1 89.0386 0.6
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 1.03
92.0495 C6H6N+ 1 92.0495 0.16
93.0575 C6H7N+ 1 93.0573 1.82
94.0414 C6H6O+ 1 94.0413 1.21
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 1 95.0491 0.72
96.0444 C5H6NO+ 1 96.0444 0.62
97.0106 C5H5S+ 1 97.0106 -0.28
102.0463 C8H6+ 1 102.0464 -0.7
103.0543 C8H7+ 1 103.0542 1
104.0495 C7H6N+ 1 104.0495 0.33
105.0336 C7H5O+ 1 105.0335 0.94
105.0448 C6H5N2+ 1 105.0447 0.62
105.0573 C7H7N+ 1 105.0573 -0.2
106.0414 C7H6O+ 1 106.0413 0.7
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 1 107.0491 0.55
109.0107 C6H5S+ 1 109.0106 0.85
111.0441 C6H7O2+ 1 111.0441 0.49
114.0009 C4H4NOS+ 1 114.0008 0.87
115.0543 C9H7+ 1 115.0542 0.38
116.0497 C8H6N+ 1 116.0495 1.59
117.0574 C8H7N+ 1 117.0573 0.59
118.0651 C8H8N+ 1 118.0651 -0.22
119.0494 C8H7O+ 1 119.0491 2.59
120.0444 C7H6NO+ 1 120.0444 0.41
120.0571 C8H8O+ 1 120.057 0.78
121.0285 C7H5O2+ 1 121.0284 0.61
122.06 C7H8NO+ 1 122.06 0
128.0494 C9H6N+ 2 128.0495 -0.9
128.0621 C10H8+ 1 128.0621 0.69
129.0698 C10H9+ 2 129.0699 -0.83
131.0492 C9H7O+ 1 131.0491 0.3
132.0444 C8H6NO+ 2 132.0444 -0.15
133.0523 C8H7NO+ 1 133.0522 0.71
134.0363 C8H6O2+ 1 134.0362 0.59
134.0602 C8H8NO+ 1 134.06 0.97
137.0057 C7H5OS+ 1 137.0056 1.15
138.0312 C7H6O3+ 1 138.0311 0.32
139.0213 C7H7OS+ 1 139.0212 0.77
144.0557 C8H6N3+ 2 144.0556 0.18
146.0602 C9H8NO+ 1 146.06 1.02
173.0298 C10H7NS+ 1 173.0294 2.71
178.0323 C9H8NOS+ 1 178.0321 0.78
189.0244 C10H7NOS+ 1 189.0243 0.44
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0151 64255.5 12
51.023 112540.3 22
52.0308 24905.4 4
53.0023 85374.1 17
53.0386 256292.3 51
53.9975 19983.6 3
54.0339 34333.9 6
55.0179 56190.3 11
56.0132 24806.3 4
56.0495 34618.2 6
57.9872 245044.5 48
58.995 3384316.2 674
59.9665 37426.5 7
59.9903 14127.6 2
63.023 40350.6 8
65.0386 229808.3 45
66.0338 10571.8 2
66.0464 11363.3 2
67.0417 29796.7 5
67.0543 9808.7 1
68.0495 583973.4 116
68.9794 292651.4 58
69.0447 39534.2 7
69.9923 62559.7 12
70.0287 25783 5
70.0652 8136 1
74.006 7169.3 1
77.0386 226020 45
78.0464 1401819 279
79.0179 13874 2
79.0542 254650.3 50
80.0496 49329.6 9
81.0335 48106.8 9
82.0414 45422 9
82.0651 7187.8 1
84.0444 13161.6 2
85.0108 8420.9 1
86.0059 5010356 999
86.9899 29905.3 5
89.0386 214800.7 42
90.0465 8565.7 1
91.0543 239455.6 47
92.0495 25356 5
93.0575 8923.6 1
94.0414 26294.4 5
94.0652 10847.5 2
95.0492 917862.4 183
96.0444 25715.7 5
97.0106 7668.8 1
102.0463 12396.3 2
103.0543 22338.7 4
104.0495 77565.8 15
105.0336 1054336.2 210
105.0448 490159 97
105.0573 62914.4 12
106.0414 324426.6 64
106.0652 117574.1 23
107.0492 867716.2 173
109.0107 34760.1 6
111.0441 6381.4 1
114.0009 578601.8 115
115.0543 45002.6 8
116.0497 79874.6 15
117.0574 119720.7 23
118.0651 27754.1 5
119.0494 49381.8 9
120.0444 13085 2
120.0571 13248.7 2
121.0285 12105.6 2
122.06 32617.5 6
128.0494 8054 1
128.0621 24971.8 4
129.0698 7585.1 1
131.0492 10143 2
132.0444 10810.9 2
133.0523 199886.3 39
134.0363 30898.6 6
134.0602 114044 22
137.0057 136932.5 27
138.0312 99520.1 19
139.0213 31749.7 6
144.0557 67544.1 13
146.0602 36656.4 7
173.0298 10546.4 2
178.0323 12947.5 2
189.0244 9839.2 1
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