ACCESSION: MSBNK-Eawag-EQ366557
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-01b9-9000000000-d51b7802296110e52b9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
56.9805 C2HS- 1 56.9804 0.97
57.9757 CNS- 1 57.9757 0.97
58.9961 C2H3S- 1 58.9961 -0.42
59.9914 CH2NS- 1 59.9913 0.44
64.0067 C3N2- 1 64.0067 -0.26
64.0193 C4H2N- 1 64.0193 -0.2
65.0146 C3HN2- 1 65.0145 0.74
65.9986 C3NO- 1 65.9985 1.41
70.9836 C2HNS- 1 70.9835 1.71
72.9994 C2H3NS- 1 72.9992 2.62
74.0038 C5N- 1 74.0036 2.8
74.9912 C2H3OS- 1 74.991 2.01
81.9758 C3NS- 1 81.9757 0.69
82.0299 C4H4NO- 2 82.0298 1.37
83.0139 C4H3O2- 1 83.0139 0.81
90.035 C6H4N- 1 90.0349 0.75
115.03 C7H3N2- 1 115.0302 -1.49
116.0143 C7H2NO- 3 116.0142 1.4
151.9908 C7H3ClNO- 3 151.9909 -0.36
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
50.0035 13531.9 43
56.9805 23253 74
57.9757 54006.9 173
58.9961 3556.5 11
59.9914 2719.5 8
64.0067 3987.2 12
64.0193 5365 17
65.0146 14763.6 47
65.9986 310937.1 999
70.9836 59571.4 191
72.9994 71389 229
74.0038 4676.4 15
74.9912 32778 105
81.9758 5439 17
82.0299 10483.5 33
83.0139 56549 181
90.035 5221.2 16
115.03 2736.9 8
116.0143 2847 9
151.9908 2827.5 9
//
