ACCESSION: MSBNK-Eawag-EQ366501
RECORD_TITLE: Dicloxacillin; 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 3665

CH$NAME: Dicloxacillin
CH$NAME: 6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇Cl₂N₃O₅S
CH$EXACT_MASS: 469.02660
CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
CH$LINK: CAS 3116-76-5
CH$LINK: PUBCHEM CID:3041
CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2933

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 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 470.0332
MS$FOCUSED_ION: PRECURSOR_M/Z 470.0339
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$SPLASH: splash10-03di-0907000000-d64a6907d71ddaf40d84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.0211 C4H6NS+ 1 100.0215 -4.57
  114.0372 C5H8NS+ 1 114.0372 -0.23
  160.0427 C6H10NO2S+ 2 160.0427 0.34
  211.9664 C9H4Cl2NO+ 4 211.9664 -0.31
  253.9772 C11H6Cl2NO2+ 5 253.977 0.67
  283.0037 C12H9Cl2N2O2+ 6 283.0036 0.6
  310.9986 C13H9Cl2N2O3+ 4 310.9985 0.31
  442.039 C18H18Cl2N3O4S+ 1 442.039 0.14
  470.034 C19H18Cl2N3O5S+ 1 470.0339 0.23
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  100.0211 30776.4 1
  114.0372 156089.2 8
  160.0427 18926902 999
  211.9664 156452.2 8
  253.9772 455656.3 24
  283.0037 327175.3 17
  310.9986 15184684 801
  442.039 462865.8 24
  470.034 692497.2 36
//