ACCESSION: MSBNK-Eawag-EQ366559
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 180; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 468.0196
MS$FOCUSED_ION: PRECURSOR_M/Z 468.0193
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$SPLASH: splash10-014i-9000000000-c226fa470d7b342e62d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0037 C3N- 1 50.0036 0.55
  56.9805 C2HS- 1 56.9804 0.8
  57.9758 CNS- 1 57.9757 1.32
  60.9754 CHOS- 1 60.9754 1.32
  64.0067 C3N2- 1 64.0067 0.52
  64.0194 C4H2N- 1 64.0193 1.68
  65.0145 C3HN2- 1 65.0145 0.44
  65.9986 C3NO- 1 65.9985 1.41
  70.9837 C2HNS- 1 70.9835 2.13
  74.0039 C5N- 1 74.0036 3.48
  81.9757 C3NS- 1 81.9757 0.2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0037 17642 75
  56.9805 26451.3 112
  57.9758 32327.4 137
  60.9754 5763.3 24
  64.0067 16336.3 69
  64.0194 9666 41
  65.0145 5691.3 24
  65.9986 234046.2 999
  70.9837 21823.4 93
  74.0039 4066.8 17
  81.9757 4532.5 19
//