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MassBank Record: MSBNK-Eawag-EQ366257

Cefadroxil; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ366257
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 2.3 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$SPLASH: splash10-00kf-9500000000-6e05420a13b8b987b4bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.15
  55.0189 C3H3O- 1 55.0189 -0.33
  56.9805 C2HS- 1 56.9804 0.8
  57.9758 CNS- 1 57.9757 1.15
  58.9962 C2H3S- 1 58.9961 1.79
  60.9755 CHOS- 1 60.9754 1.49
  63.9625 O2S- 1 63.9624 1.27
  64.0193 C4H2N- 1 64.0193 0.11
  65.0146 C3HN2- 1 65.0145 1.21
  65.0398 C5H5- 1 65.0397 1.48
  65.9986 C3NO- 1 65.9985 1.71
  67.0303 C3H3N2- 1 67.0302 1.32
  70.9837 C2HNS- 1 70.9835 2.56
  71.9915 C2H2NS- 1 71.9913 1.76
  72.9994 C2H3NS- 1 72.9992 2.89
  74.0071 C2H4NS- 1 74.007 1.98
  74.9912 C2H3OS- 1 74.991 2.28
  75.0242 C6H3- 1 75.024 1.68
  77.0398 C6H5- 1 77.0397 1.77
  81.9759 C3NS- 1 81.9757 2.52
  83.0252 C3H3N2O- 1 83.0251 1.49
  83.9914 C3H2NS- 1 83.9913 0.19
  84.9991 C3H3NS- 1 84.9992 -0.81
  86.0072 C3H4NS- 1 86.007 2.86
  89.0398 C7H5- 1 89.0397 1.87
  90.035 C6H4N- 1 90.0349 0.86
  91.019 C6H3O- 1 91.0189 1.01
  91.0303 C5H3N2- 1 91.0302 1.19
  92.0142 C5H2NO- 1 92.0142 0.03
  93.0347 C6H5O- 1 93.0346 1.09
  95.0253 C4H3N2O- 1 95.0251 2.25
  95.0504 C6H7O- 1 95.0502 1.38
  96.9994 C4H3NS- 1 96.9992 1.97
  99.9864 C3H2NOS- 1 99.9863 1.82
  105.0459 C6H5N2- 1 105.0458 0.55
  107.0616 C6H7N2- 1 107.0615 1.01
  116.0268 C8H4O- 1 116.0268 0.4
  116.0508 C8H6N- 1 116.0506 1.87
  117.0348 C8H5O- 1 117.0346 2.06
  118.0301 C7H4NO- 1 118.0298 1.97
  119.0504 C8H7O- 1 119.0502 1.19
  120.0457 C7H6NO- 1 120.0455 1.44
  121.0296 C7H5O2- 1 121.0295 1.05
  121.0409 C6H5N2O- 1 121.0407 1.1
  122.0488 C6H6N2O- 1 122.0486 1.63
  123.0454 C7H7O2- 1 123.0452 2.01
  124.0225 C6H6NS- 1 124.0226 -1.56
  131.0376 C8H5NO- 2 131.0377 -0.4
  132.0219 C8H4O2- 1 132.0217 1.76
  133.012 C8H5S- 1 133.0117 1.77
  134.0615 C8H8NO- 1 134.0611 2.48
  135.0566 C7H7N2O- 1 135.0564 1.36
  137.0069 C7H5OS- 1 137.0067 1.98
  142.03 C9H4NO- 2 142.0298 1.07
  144.0456 C9H6NO- 2 144.0455 0.92
  145.0409 C8H5N2O- 2 145.0407 1.4
  147.9988 C8H4OS- 1 147.9988 -0.16
  155.0385 C4H11O4S- 1 155.0384 0.69
  161.007 C9H5OS- 1 161.0067 1.93
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0036 24741.7 78
  55.0189 7036.5 22
  56.9805 41947.2 132
  57.9758 65179.8 206
  58.9962 2233.8 7
  60.9755 37984.1 120
  63.9625 1746.1 5
  64.0193 2848.4 9
  65.0146 15776.4 49
  65.0398 28368.5 89
  65.9986 12819 40
  67.0303 5636.3 17
  70.9837 52079.7 164
  71.9915 9756.8 30
  72.9994 15398.8 48
  74.0071 7033.3 22
  74.9912 2361.6 7
  75.0242 1967.9 6
  77.0398 5736 18
  81.9759 8889.8 28
  83.0252 2471.3 7
  83.9914 2754.1 8
  84.9991 1245.2 3
  86.0072 1062.5 3
  89.0398 7886.8 24
  90.035 23793.1 75
  91.019 1369.9 4
  91.0303 7762.8 24
  92.0142 1552.7 4
  93.0347 315957.5 999
  95.0253 2834.5 8
  95.0504 22216.7 70
  96.9994 12566.5 39
  99.9864 2402.7 7
  105.0459 1786.7 5
  107.0616 13921.5 44
  116.0268 7864 24
  116.0508 2389 7
  117.0348 61594.1 194
  118.0301 162252.2 513
  119.0504 32737.4 103
  120.0457 95143.6 300
  121.0296 1719.5 5
  121.0409 1713.2 5
  122.0488 2030 6
  123.0454 9266.6 29
  124.0225 1160.1 3
  131.0376 8447.7 26
  132.0219 2353.3 7
  133.012 1308.5 4
  134.0615 2581.7 8
  135.0566 8429.1 26
  137.0069 5112 16
  142.03 5001.1 15
  144.0456 11211.2 35
  145.0409 1164.7 3
  147.9988 1743.6 5
  155.0385 1767.1 5
  161.007 5341.5 16
//

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