ACCESSION: MSBNK-Eawag-EQ366206
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-01p9-9600000000-6336966884aa33b242f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 0.55
54.0338 C3H4N+ 1 54.0338 0.08
54.0465 C4H6+ 1 54.0464 1.45
55.0179 C3H3O+ 1 55.0178 1.25
56.0132 C2H2NO+ 1 56.0131 2.14
56.0495 C3H6N+ 1 56.0495 1.15
57.9872 C2H2S+ 1 57.9872 0.13
58.995 C2H3S+ 1 58.995 0.72
65.0386 C5H5+ 1 65.0386 0.51
66.0339 C4H4N+ 1 66.0338 0.67
68.0495 C4H6N+ 1 68.0495 0.36
68.9794 C3HS+ 1 68.9793 0.18
68.9971 C3HO2+ 1 68.9971 0.35
69.0335 C4H5O+ 1 69.0335 0.56
69.0447 C3H5N2+ 1 69.0447 0.08
69.9924 C2NO2+ 1 69.9924 0.79
70.0288 C3H4NO+ 1 70.0287 0.28
70.0651 C4H8N+ 1 70.0651 0.06
74.0059 C2H4NS+ 1 74.0059 0.45
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 0.36
79.0542 C6H7+ 1 79.0542 0.04
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.11
82.0414 C5H6O+ 1 82.0413 1.02
82.0652 C5H8N+ 1 82.0651 1.15
84.0445 C4H6NO+ 1 84.0444 1.19
85.0107 C4H5S+ 1 85.0106 0.85
86.0059 C3H4NS+ 1 86.0059 0.16
86.9901 C3H3OS+ 1 86.9899 1.7
89.0387 C7H5+ 1 89.0386 0.94
91.0543 C7H7+ 1 91.0542 0.59
92.0494 C6H6N+ 1 92.0495 -0.71
93.0575 C6H7N+ 1 93.0573 1.71
94.0651 C6H8N+ 1 94.0651 0.05
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.62
97.0107 C5H5S+ 1 97.0106 0.33
97.0285 C5H5O2+ 1 97.0284 1.18
102.0009 C3H4NOS+ 1 102.0008 0.87
102.0464 C8H6+ 1 102.0464 -0.41
104.0494 C7H6N+ 1 104.0495 -0.63
105.0336 C7H5O+ 1 105.0335 0.94
105.0448 C6H5N2+ 1 105.0447 0.81
106.0414 C7H6O+ 1 106.0413 0.7
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 1 107.0491 0.36
109.0107 C6H5S+ 1 109.0106 0.76
109.0285 C6H5O2+ 1 109.0284 0.86
109.0762 C6H9N2+ 1 109.076 1.24
110.0363 C6H6O2+ 1 110.0362 0.99
110.0602 C6H8NO+ 1 110.06 1.72
112.0217 C5H6NS+ 1 112.0215 1.73
114.0009 C4H4NOS+ 1 114.0008 0.78
116.0495 C8H6N+ 1 116.0495 -0.05
117.0574 C8H7N+ 1 117.0573 0.68
118.0653 C8H8N+ 1 118.0651 1.22
119.0491 C8H7O+ 1 119.0491 0.07
120.0445 C7H6NO+ 1 120.0444 0.58
120.057 C8H8O+ 1 120.057 0.03
122.0601 C7H8NO+ 1 122.06 0.16
126.0373 C6H8NS+ 1 126.0372 0.58
130.065 C9H8N+ 2 130.0651 -0.81
132.0444 C8H6NO+ 1 132.0444 0.07
133.0284 C8H5O2+ 1 133.0284 0.18
133.0523 C8H7NO+ 1 133.0522 0.71
134.0363 C8H6O2+ 1 134.0362 0.44
134.0601 C8H8NO+ 1 134.06 0.45
135.0553 C7H7N2O+ 1 135.0553 -0.29
136.0216 C7H6NS+ 1 136.0215 0.54
137.0057 C7H5OS+ 1 137.0056 0.71
137.0236 C7H5O3+ 1 137.0233 2.26
138.0313 C7H6O3+ 1 138.0311 0.9
139.0213 C7H7OS+ 1 139.0212 0.92
144.0446 C9H6NO+ 2 144.0444 1.39
144.0558 C8H6N3+ 2 144.0556 1.36
145.065 C10H9O+ 1 145.0648 1.71
146.0602 C9H8NO+ 1 146.06 1.09
151.0214 C8H7OS+ 1 151.0212 1.11
158.0272 C6H8NO2S+ 1 158.027 1.1
162.055 C9H8NO2+ 2 162.055 0.09
163.0212 C9H7OS+ 1 163.0212 0.11
170.0602 C11H8NO+ 2 170.06 1.17
173.0297 C10H7NS+ 1 173.0294 2.07
178.0325 C9H8NOS+ 1 178.0321 2.01
189.0244 C10H7NOS+ 1 189.0243 0.81
212.0342 C12H6NO3+ 2 212.0342 -0.28
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
50.0151 12229 1
51.0229 14646.2 1
53.0022 51782.1 5
53.0386 92555.3 9
53.9975 15430 1
54.0338 12865.9 1
54.0465 11265.4 1
55.0179 13280.2 1
56.0132 14031.2 1
56.0495 34163.9 3
57.9872 73205.2 7
58.995 2292767.2 239
65.0386 97750 10
66.0339 28860.3 3
68.0495 1952114.2 203
68.9794 148514.9 15
68.9971 11084.1 1
69.0335 35926.8 3
69.0447 23029.6 2
69.9924 38863.7 4
70.0288 44472.4 4
70.0651 51057.2 5
74.0059 44555.2 4
77.0385 81587.4 8
78.0464 798166.9 83
79.0542 235716.8 24
80.0494 48473.9 5
81.0335 59729.1 6
82.0414 160736.9 16
82.0652 26166.2 2
84.0445 27340.3 2
85.0107 32175.9 3
86.0059 9566315 999
86.9901 51139.9 5
89.0387 82963.3 8
91.0543 210784.4 22
92.0494 43801.9 4
93.0575 13349.1 1
94.0651 46419.4 4
95.0492 464129.1 48
96.0444 9826.4 1
97.0107 25690.9 2
97.0285 40528.6 4
102.0009 38291 3
102.0464 11388.7 1
104.0494 14282.1 1
105.0336 625962.6 65
105.0448 152592.1 15
106.0414 1103700.6 115
106.0652 331976.8 34
107.0492 1104984.2 115
109.0107 40416.5 4
109.0285 29582.9 3
109.0762 15568.7 1
110.0363 29567.7 3
110.0602 13084.3 1
112.0217 25752.6 2
114.0009 4954998.5 517
116.0495 115169.2 12
117.0574 68272.4 7
118.0653 25806.1 2
119.0491 107400.9 11
120.0445 24416.4 2
120.057 76401 7
122.0601 142067.5 14
126.0373 12524.6 1
130.065 12463.8 1
132.0444 9863.8 1
133.0284 41214.9 4
133.0523 402586.7 42
134.0363 535502.1 55
134.0601 639997 66
135.0553 13210.1 1
136.0216 10661.2 1
137.0057 220136 22
137.0236 25879 2
138.0313 222924.8 23
139.0213 298329 31
144.0446 14308.1 1
144.0558 136235.5 14
145.065 14731.3 1
146.0602 72164.4 7
151.0214 11276.5 1
158.0272 35012.1 3
162.055 14222.2 1
163.0212 37695.7 3
170.0602 13295.5 1
173.0297 12781.6 1
178.0325 75553.3 7
189.0244 24632.1 2
212.0342 34238.5 3
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