ACCESSION: MSBNK-Eawag-EQ366201
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0bt9-0890000000-a5aa3ae4e37e3cff551c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 -0.23
86.0058 C3H4NS+ 1 86.0059 -0.54
114.0008 C4H4NOS+ 1 114.0008 0.34
122.0601 C7H8NO+ 1 122.06 0.41
126.0552 C6H8NO2+ 1 126.055 1.63
134.0363 C8H6O2+ 1 134.0362 0.44
140.0343 C6H6NO3+ 1 140.0342 0.29
150.055 C8H8NO2+ 2 150.055 0.37
158.0271 C6H8NO2S+ 1 158.027 0.66
162.0913 C10H12NO+ 2 162.0913 0
170.0272 C7H8NO2S+ 1 170.027 1.02
180.0478 C9H10NOS+ 1 180.0478 0.27
181.061 C8H9N2O3+ 1 181.0608 1.06
190.0499 C10H8NO3+ 2 190.0499 0.21
194.0272 C9H8NO2S+ 1 194.027 0.85
206.0271 C10H8NO2S+ 1 206.027 0.17
207.035 C10H9NO2S+ 1 207.0349 0.91
208.0428 C10H10NO2S+ 1 208.0427 0.6
213.0328 C8H9N2O3S+ 3 213.0328 0.05
253.0278 C10H9N2O4S+ 2 253.0278 0.22
256.0606 C14H10NO4+ 1 256.0604 0.69
301.0643 C15H13N2O3S+ 1 301.0641 0.5
303.0801 C15H15N2O3S+ 1 303.0798 1.02
313.0817 C16H13N2O5+ 1 313.0819 -0.6
319.0748 C15H15N2O4S+ 1 319.0747 0.27
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
68.0495 130162.2 6
86.0058 35078 1
114.0008 14294341 751
122.0601 64007 3
126.0552 58512.4 3
134.0363 31371.9 1
140.0343 1159872.5 60
150.055 30274.5 1
158.0271 3047206.2 160
162.0913 37017 1
170.0272 28010.3 1
180.0478 196341.8 10
181.061 91513.8 4
190.0499 1243115.1 65
194.0272 122992.8 6
206.0271 90110.8 4
207.035 675965.3 35
208.0428 19012258 999
213.0328 90852.9 4
253.0278 332009.8 17
256.0606 480419.8 25
301.0643 140887.4 7
303.0801 57385.6 3
313.0817 44941.7 2
319.0748 240562.5 12
347.0698 680086.3125 35
//
