ACCESSION: MSBNK-Eawag-EQ366209
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0pb9-9100000000-ca94836577cf79a01096
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.05
52.0183 C3H2N+ 1 52.0182 1.82
52.0308 C4H4+ 1 52.0308 0.93
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.37
54.0339 C3H4N+ 1 54.0338 1.93
55.0179 C3H3O+ 1 55.0178 0.52
56.0131 C2H2NO+ 1 56.0131 0.18
56.0495 C3H6N+ 1 56.0495 0.44
56.9793 C2HS+ 1 56.9793 -0.66
57.9872 C2H2S+ 1 57.9872 0.47
58.995 C2H3S+ 1 58.995 0.55
59.9664 COS+ 1 59.9664 0.05
59.9903 CH2NS+ 1 59.9902 1.06
62.0151 C5H2+ 1 62.0151 0.3
63.0229 C5H3+ 1 63.0229 0.21
65.0386 C5H5+ 1 65.0386 0.36
66.0465 C5H6+ 1 66.0464 0.88
67.0416 C4H5N+ 1 67.0417 -0.75
68.0495 C4H6N+ 1 68.0495 0.51
68.9794 C3HS+ 1 68.9793 0.33
69.9923 C2NO2+ 1 69.9924 -0.35
75.0229 C6H3+ 1 75.0229 0.18
76.0308 C6H4+ 1 76.0308 0.77
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 0.49
79.0179 C5H3O+ 1 79.0178 0.62
79.0417 C5H5N+ 1 79.0417 1.26
79.0542 C6H7+ 1 79.0542 -0.84
80.0496 C5H6N+ 1 80.0495 1.43
81.0335 C5H5O+ 1 81.0335 0.23
86.0059 C3H4NS+ 1 86.0059 0.16
89.0386 C7H5+ 1 89.0386 0.38
90.0465 C7H6+ 1 90.0464 1.31
91.0542 C7H7+ 1 91.0542 0.04
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.51
96.0445 C5H6NO+ 1 96.0444 1.56
102.0466 C8H6+ 1 102.0464 2.14
104.0495 C7H6N+ 1 104.0495 0.33
105.0336 C7H5O+ 1 105.0335 0.75
105.0448 C6H5N2+ 1 105.0447 0.62
106.0416 C7H6O+ 1 106.0413 2.86
107.0491 C7H7O+ 1 107.0491 -0.01
109.0108 C6H5S+ 1 109.0106 1.4
115.0546 C9H7+ 1 115.0542 3.33
117.0576 C8H7N+ 1 117.0573 2.13
119.0495 C8H7O+ 1 119.0491 3.35
128.0626 C10H8+ 1 128.0621 4.13
132.0445 C8H6NO+ 1 132.0444 0.83
133.0523 C8H7NO+ 1 133.0522 0.94
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
50.0152 395609.5 193
51.023 929915.5 455
52.0183 24788.5 12
52.0308 167040 81
53.0022 98340.2 48
53.0386 361947.4 177
53.9975 29131.6 14
54.0339 9061.2 4
55.0179 106403.8 52
56.0131 7415.1 3
56.0495 8503.1 4
56.9793 28847.2 14
57.9872 692305 339
58.995 2037594.8 999
59.9664 82495.5 40
59.9903 9612.3 4
62.0151 39700.3 19
63.0229 232094.7 113
65.0386 244424.7 119
66.0465 23156.4 11
67.0416 19539.1 9
68.0495 32776.2 16
68.9794 288856.2 141
69.9923 49622.4 24
75.0229 39758.9 19
76.0308 35452.7 17
77.0385 477774.9 234
78.0464 502740.3 246
79.0179 20559.3 10
79.0417 9861.5 4
79.0542 41992.4 20
80.0496 21846.2 10
81.0335 57625.4 28
86.0059 581408.9 285
89.0386 244388.5 119
90.0465 40412.3 19
91.0542 80509.3 39
94.0414 8024.8 3
95.0492 917099.8 449
96.0445 20200.5 9
102.0466 22508.2 11
104.0495 100732.3 49
105.0336 148062.4 72
105.0448 634419.7 311
106.0416 10128.8 4
107.0491 76143.4 37
109.0108 9494.7 4
115.0546 25254.6 12
117.0576 40162.7 19
119.0495 6605.5 3
128.0626 5840.8 2
132.0445 8348.5 4
133.0523 12188.3 5
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