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MassBank Record: MSBNK-Eawag-EQ366258

Cefadroxil; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ366258
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 362.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0816
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$SPLASH: splash10-00kf-9300000000-b96a2a5e66f3dd5e9a30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0037 C3N- 1 50.0036 0.55
  55.0189 C3H3O- 1 55.0189 -0.15
  56.9805 C2HS- 1 56.9804 1.15
  57.9758 CNS- 1 57.9757 1.32
  58.9961 C2H3S- 1 58.9961 0.43
  60.9755 CHOS- 1 60.9754 1.82
  64.0067 C3N2- 1 64.0067 0.52
  64.0194 C4H2N- 1 64.0193 1.36
  65.0146 C3HN2- 1 65.0145 1.51
  65.0397 C5H5- 1 65.0397 1.17
  65.9986 C3NO- 1 65.9985 1.1
  67.0303 C3H3N2- 1 67.0302 1.77
  70.9837 C2HNS- 1 70.9835 1.99
  71.9915 C2H2NS- 1 71.9913 2.31
  72.9993 C2H3NS- 1 72.9992 1.94
  75.0241 C6H3- 1 75.024 0.75
  81.9758 C3NS- 1 81.9757 1.3
  89.0398 C7H5- 1 89.0397 1.08
  90.035 C6H4N- 1 90.0349 0.86
  91.019 C6H3O- 1 91.0189 0.24
  91.0302 C5H3N2- 1 91.0302 -0.13
  93.0347 C6H5O- 1 93.0346 1.09
  95.0503 C6H7O- 1 95.0502 0.54
  96.9992 C4H3NS- 1 96.9992 0.53
  107.0617 C6H7N2- 1 107.0615 1.85
  116.0269 C8H4O- 1 116.0268 0.92
  117.0348 C8H5O- 1 117.0346 1.64
  118.0301 C7H4NO- 1 118.0298 2.06
  119.0504 C8H7O- 1 119.0502 1.78
  120.0457 C7H6NO- 1 120.0455 1.94
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.0037 20527.2 127
  55.0189 1596.7 9
  56.9805 38560.1 239
  57.9758 47059.2 291
  58.9961 2026.4 12
  60.9755 23107.8 143
  64.0067 2018.3 12
  64.0194 1468.2 9
  65.0146 15198.6 94
  65.0397 26458.1 164
  65.9986 7974.2 49
  67.0303 1887.5 11
  70.9837 32482.9 201
  71.9915 2321.3 14
  72.9993 4480.3 27
  75.0241 4337.4 26
  81.9758 1604.3 9
  89.0398 4398 27
  90.035 26527.7 164
  91.019 1399.9 8
  91.0302 6663.3 41
  93.0347 161097.2 999
  95.0503 5645.1 35
  96.9992 1386.1 8
  107.0617 1616.6 10
  116.0269 6767.7 41
  117.0348 15589.4 96
  118.0301 131628 816
  119.0504 4304.2 26
  120.0457 14014.8 86
//

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