ACCESSION: MSBNK-Eawag-EQ366558
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-e6bce775b413421b514c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.25
56.9805 C2HS- 1 56.9804 0.27
57.9757 CNS- 1 57.9757 0.97
60.9755 CHOS- 1 60.9754 1.65
64.0067 C3N2- 1 64.0067 0.83
64.0193 C4H2N- 1 64.0193 0.43
65.0145 C3HN2- 1 65.0145 0.28
65.9986 C3NO- 1 65.9985 1.56
67.0514 H7N2O2- 1 67.0513 1.92
70.9837 C2HNS- 1 70.9835 1.99
72.9993 C2H3NS- 1 72.9992 2.35
74.0037 C5N- 1 74.0036 1.59
74.9911 C2H3OS- 1 74.991 0.94
81.9757 C3NS- 1 81.9757 -0.04
82.0299 C4H4NO- 1 82.0298 0.89
83.014 C4H3O2- 2 83.0139 1.41
114.0352 C8H4N- 2 114.0349 2.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
50.0036 23981.1 68
56.9805 36791.1 105
57.9757 48572.9 138
60.9755 3575.3 10
64.0067 10986 31
64.0193 10738.6 30
65.0145 16419 46
65.9986 349195 999
67.0514 20874 59
70.9837 42481.4 121
72.9993 27647.1 79
74.0037 10799.9 30
74.9911 6092.4 17
81.9757 5369 15
82.0299 3794.4 10
83.014 13874.2 39
114.0352 3142.1 8
//
