ACCESSION: MSBNK-Eawag-EQ366551
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 15; 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.5 min
AC$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: splash10-004i-0019000000-62f5e81e7352af7465d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 0.63
74.9911 C2H3OS- 1 74.991 1.21
83.014 C4H3O2- 2 83.0139 1.65
156.0129 C3H9ClN2OS- 3 156.013 -0.45
190.0066 C10H5ClNO- 5 190.0065 0.24
233.0115 C11H6ClN2O2- 3 233.0123 -3.64
247.9823 C8H8Cl2N3S- 4 247.9821 0.58
247.9945 C9H10Cl2N2S- 3 247.9947 -0.86
248.9901 C8H9Cl2N3S- 4 248.99 0.51
255.0237 C10H10ClN3OS- 2 255.0239 -0.7
258.02 C13H7ClN2O2- 5 258.0202 -0.67
275.977 C9H8Cl2N3OS- 3 275.9771 -0.15
291.0005 C10H11Cl2N3OS- 4 291.0005 -0.2
326.9771 C13H9Cl2N2O2S- 3 326.9767 1.29
388.0532 C18H15ClN3O3S- 1 388.0528 0.94
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
57.9757 28251.7 2
74.9911 85135.1 6
83.014 23122.1 1
156.0129 23859.3 1
190.0066 21270 1
233.0115 28547.7 2
247.9823 21199.8 1
247.9945 282428.3 22
248.9901 46325.2 3
255.0237 14922.1 1
258.02 52726.5 4
275.977 13788.6 1
291.0005 2147160.2 168
326.9771 12732829 999
388.0532 514610.6 40
424.03 1157956.625 90
//
