ACCESSION: MSBNK-Eawag-EQ366503
RECORD_TITLE: Dicloxacillin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-03di-0930000000-d27c43f8736402e05105
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.63
  54.0338 C3H4N+ 1 54.0338 0.27
  56.0494 C3H6N+ 1 56.0495 -1.17
  58.9949 C2H3S+ 1 58.995 -1.65
  68.0495 C4H6N+ 1 68.0495 -0.23
  69.0447 C3H5N2+ 1 69.0447 -0.5
  70.0651 C4H8N+ 1 70.0651 -0.08
  72.0444 C3H6NO+ 1 72.0444 0
  85.0107 C4H5S+ 1 85.0106 0.5
  87.0263 C4H7S+ 1 87.0263 0.26
  96.0444 C5H6NO+ 1 96.0444 -0.21
  98.0601 C5H8NO+ 2 98.06 1.02
  99.0441 C5H7O2+ 1 99.0441 0.14
  100.0393 C4H6NO2+ 1 100.0393 -0.35
  108.9839 C6H2Cl+ 1 108.984 -0.5
  114.0372 C5H8NS+ 1 114.0372 0.2
  115.021 C5H7OS+ 1 115.0212 -1.58
  126.0371 C6H8NS+ 1 126.0372 -1.01
  128.0529 C6H10NS+ 1 128.0528 0.03
  142.0322 C6H8NOS+ 2 142.0321 0.77
  144.0478 C6H10NOS+ 2 144.0478 0.13
  144.9606 C6H3Cl2+ 1 144.9606 0.06
  156.9599 C7H3Cl2+ 2 156.9606 -4.79
  160.0427 C6H10NO2S+ 2 160.0427 0.21
  170.9765 C8H5Cl2+ 2 170.9763 1.04
  171.9714 C7H4Cl2N+ 2 171.9715 -0.53
  183.9715 C8H4Cl2N+ 3 183.9715 -0.11
  185.9873 C8H6Cl2N+ 4 185.9872 0.69
  189.0217 C7H9O4S+ 4 189.0216 0.5
  190.029 C10H7ClN2+ 5 190.0292 -1.09
  195.9717 C9H4Cl2N+ 5 195.9715 0.71
  197.9872 C12H3ClO+ 3 197.9867 2.76
  203.0371 C11H8ClN2+ 4 203.0371 0.33
  209.9872 C10H6Cl2N+ 5 209.9872 0.19
  211.9666 C9H4Cl2NO+ 5 211.9664 0.49
  212.9985 C6H10ClO4S+ 5 212.9983 0.97
  213.9822 C9H6Cl2NO+ 4 213.9821 0.49
  222.9824 C10H5Cl2N2+ 6 222.9824 -0.27
  224.9982 C10H7Cl2N2+ 6 224.9981 0.4
  227.9978 C10H8Cl2NO+ 4 227.9977 0.37
  231.032 C12H8ClN2O+ 6 231.032 0.01
  237.9821 C11H6Cl2NO+ 6 237.9821 0.1
  239.9978 C11H8Cl2NO+ 5 239.9977 0.39
  240.9933 C7H10ClO5S+ 5 240.9932 0.59
  253.9769 C11H6Cl2NO2+ 6 253.977 -0.24
  255.9927 C6H9ClN2O5S+ 6 255.9915 4.72
  264.993 C12H7Cl2N2O+ 7 264.993 0.13
  268.988 C11H7Cl2N2O2+ 6 268.9879 0.15
  283.0037 C12H9Cl2N2O2+ 6 283.0036 0.6
  292.988 C13H7Cl2N2O2+ 6 292.9879 0.34
  310.9985 C13H9Cl2N2O3+ 4 310.9985 0.12
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0385 28558.6 2
  54.0338 13498.9 1
  56.0494 20860.7 2
  58.9949 25312.4 2
  68.0495 16117.8 1
  69.0447 68133.1 6
  70.0651 90020.1 9
  72.0444 128788.3 13
  85.0107 17383.4 1
  87.0263 470567.8 47
  96.0444 27610.3 2
  98.0601 62115.4 6
  99.0441 23470.3 2
  100.0393 164751.9 16
  108.9839 19645.7 1
  114.0372 9871995 999
  115.021 13622.5 1
  126.0371 41371.6 4
  128.0529 50983.8 5
  142.0322 474316 47
  144.0478 14652.9 1
  144.9606 17467.6 1
  156.9599 12599.6 1
  160.0427 7723816 781
  170.9765 24739.2 2
  171.9714 58850.7 5
  183.9715 200077.5 20
  185.9873 183495.8 18
  189.0217 19584.8 1
  190.029 47588.4 4
  195.9717 1081631.6 109
  197.9872 5254183.5 531
  203.0371 21579.4 2
  209.9872 252324 25
  211.9666 4901152 495
  212.9985 19434.9 1
  213.9822 590398 59
  222.9824 38307.5 3
  224.9982 301360.9 30
  227.9978 23901.8 2
  231.032 19270.8 1
  237.9821 189348.3 19
  239.9978 1555842.9 157
  240.9933 43626 4
  253.9769 67094.1 6
  255.9927 1211566.9 122
  264.993 134071.7 13
  267.0087 229886.9688 23
  268.988 171066.2 17
  283.0037 15161.8 1
  292.988 24563.4 2
  310.9985 308895.9 31
//