ACCESSION: MSBNK-Eawag-EQ366203
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03di-1900000000-04a9f08b1257e4ce8084
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 -0.47
  68.0495 C4H6N+ 1 68.0495 0.36
  69.0335 C4H5O+ 1 69.0335 -0.6
  70.0652 C4H8N+ 1 70.0651 0.63
  74.0059 C2H4NS+ 1 74.0059 -0.49
  86.0059 C3H4NS+ 1 86.0059 0.16
  94.0651 C6H8N+ 1 94.0651 0.15
  97.0285 C5H5O2+ 1 97.0284 1.07
  98.0601 C5H8NO+ 1 98.06 0.91
  102.0009 C3H4NOS+ 1 102.0008 0.58
  106.0414 C7H6O+ 1 106.0413 1.07
  106.0652 C7H8N+ 1 106.0651 0.23
  107.0492 C7H7O+ 1 107.0491 0.18
  109.0761 C6H9N2+ 1 109.076 0.32
  112.0217 C5H6NS+ 1 112.0215 1.73
  114.0009 C4H4NOS+ 1 114.0008 0.6
  119.0492 C8H7O+ 1 119.0491 0.33
  122.0601 C7H8NO+ 1 122.06 0.08
  126.0372 C6H8NS+ 1 126.0372 -0.05
  126.0549 C6H8NO2+ 1 126.055 -0.12
  133.0285 C8H5O2+ 1 133.0284 0.86
  133.0524 C8H7NO+ 1 133.0522 1.31
  134.0363 C8H6O2+ 1 134.0362 0.59
  134.0601 C8H8NO+ 1 134.06 0.45
  135.0441 C8H7O2+ 1 135.0441 0.62
  135.0553 C7H7N2O+ 1 135.0553 -0.07
  137.0055 C7H5OS+ 1 137.0056 -0.31
  137.071 C7H9N2O+ 1 137.0709 0.52
  138.0549 C7H8NO2+ 1 138.055 -0.04
  139.0214 C7H7OS+ 1 139.0212 1.21
  140.0165 C6H6NOS+ 1 140.0165 -0.01
  140.0343 C6H6NO3+ 1 140.0342 0.65
  146.0603 C9H8NO+ 1 146.06 1.85
  150.0548 C8H8NO2+ 2 150.055 -0.77
  151.0213 C8H7OS+ 1 151.0212 0.32
  152.0167 C7H6NOS+ 1 152.0165 1.31
  153.0369 C8H9OS+ 1 153.0369 0.31
  158.0272 C6H8NO2S+ 1 158.027 0.85
  162.0549 C9H8NO2+ 2 162.055 -0.09
  163.0212 C9H7OS+ 1 163.0212 0.17
  166.0322 C8H8NOS+ 1 166.0321 0.59
  170.0271 C7H8NO2S+ 1 170.027 0.44
  178.0322 C9H8NOS+ 1 178.0321 0.27
  180.0479 C9H10NOS+ 1 180.0478 0.94
  190.0499 C10H8NO3+ 2 190.0499 0.06
  194.0272 C9H8NO2S+ 1 194.027 1
  206.0267 C10H8NO2S+ 1 206.027 -1.53
  207.0349 C10H9NO2S+ 1 207.0349 0.33
  214.0625 C13H10O3+ 2 214.0624 0.35
  228.0655 C13H10NO3+ 2 228.0655 0.05
  230.0636 C13H12NOS+ 1 230.0634 0.65
  241.0372 C13H7NO4+ 1 241.037 0.87
  256.0606 C14H10NO4+ 1 256.0604 0.69
  303.0795 C15H15N2O3S+ 1 303.0798 -1.09
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  58.995 116269.4 4
  68.0495 3375198.2 144
  69.0335 27870.2 1
  70.0652 83045.3 3
  74.0059 37114.1 1
  86.0059 1100548.6 47
  94.0651 49345.1 2
  97.0285 53764 2
  98.0601 50956.7 2
  102.0009 41088.4 1
  106.0414 25177.3 1
  106.0652 43275 1
  107.0492 195831.4 8
  109.0761 40319.3 1
  112.0217 73316 3
  114.0009 23385666 999
  119.0492 51072.1 2
  122.0601 190578.6 8
  126.0372 36953.6 1
  126.0549 40398.1 1
  133.0285 82829.6 3
  133.0524 99842.4 4
  134.0363 2234722.5 95
  134.0601 1243706.8 53
  135.0441 121155.4 5
  135.0553 37328.7 1
  137.0055 94790.5 4
  137.071 39566.4 1
  138.0549 49319.7 2
  139.0214 216790.4 9
  140.0165 134859.1 5
  140.0343 430804 18
  146.0603 48083.2 2
  150.0548 44899.7 1
  151.0213 31230.5 1
  152.0167 39219 1
  153.0369 37381.7 1
  158.0272 1417636.1 60
  162.0549 59704.7 2
  163.0212 136073.8 5
  166.0322 241990.8 10
  170.0271 30748.1 1
  178.0322 84320.1 3
  180.0479 172143.4 7
  190.0499 243712.4 10
  194.0272 169655 7
  206.0267 51422.1 2
  207.0349 134365.5 5
  214.0625 48170.5 2
  228.0655 53945.2 2
  230.0636 38344.3 1
  241.0372 41424.7 1
  256.0606 80195.8 3
  303.0795 32042.7 1
//