ACCESSION: MSBNK-Eawag-EQ366502
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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-0933000000-8be9e726a5af397fe4eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
69.0447 C3H5N2+ 1 69.0447 -0.21
70.065 C4H8N+ 1 70.0651 -1.94
72.0444 C3H6NO+ 1 72.0444 0.41
87.0263 C4H7S+ 1 87.0263 -0.32
100.0215 C4H6NS+ 1 100.0215 -0.87
100.0393 C4H6NO2+ 2 100.0393 0.15
114.0373 C5H8NS+ 1 114.0372 0.56
126.0372 C6H8NS+ 1 126.0372 0.26
128.0528 C6H10NS+ 1 128.0528 -0.68
142.0322 C6H8NOS+ 2 142.0321 0.77
160.0427 C6H10NO2S+ 2 160.0427 0.21
185.9876 C8H6Cl2N+ 2 185.9872 2.41
195.9716 C9H4Cl2N+ 4 195.9715 0.25
197.9873 C12H3ClO+ 4 197.9867 2.91
211.9666 C9H4Cl2NO+ 5 211.9664 0.73
213.9826 C9H6Cl2NO+ 3 213.9821 2.17
224.9979 C10H7Cl2N2+ 6 224.9981 -0.71
237.9819 C11H6Cl2NO+ 5 237.9821 -0.74
239.9979 C11H8Cl2NO+ 5 239.9977 0.6
253.9771 C11H6Cl2NO2+ 5 253.977 0.55
255.9928 C6H9ClN2O5S+ 6 255.9915 4.8
264.9929 C12H7Cl2N2O+ 7 264.993 -0.43
267.0088 C9H12ClO5S+ 7 267.0088 -0.33
268.9882 C11H7Cl2N2O2+ 5 268.9879 0.93
283.0038 C12H9Cl2N2O2+ 6 283.0036 0.82
292.9882 C13H7Cl2N2O2+ 6 292.9879 1.06
310.9986 C13H9Cl2N2O3+ 4 310.9985 0.31
442.0391 C18H18Cl2N3O4S+ 1 442.039 0.41
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0495 22038.8 1
69.0447 47256.4 3
70.065 24791.5 1
72.0444 82074.7 5
87.0263 70803.7 4
100.0215 21734.9 1
100.0393 404954.7 26
114.0373 2346421.2 156
126.0372 61898.2 4
128.0528 26007.6 1
142.0322 106679.8 7
160.0427 15007004 999
185.9876 38572.5 2
195.9716 277380.2 18
197.9873 939708.8 62
211.9666 2860086.2 190
213.9826 41457.4 2
224.9979 85054.5 5
237.9819 32531.9 2
239.9979 3070816 204
253.9771 836284.9 55
255.9928 768042.8 51
264.9929 68765.5 4
267.0088 415957.5 27
268.9882 92839.2 6
283.0038 110505.8 7
292.9882 59401.4 3
310.9986 7181965.5 478
442.0391 63800.6 4
//
