ACCESSION: MSBNK-Eawag-EQ320758
RECORD_TITLE: Oxacillin; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3207
CH$NAME: Oxacillin
CH$NAME: (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H19N3O5S
CH$EXACT_MASS: 401.10454
CH$SMILES: CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1
CH$LINK: CAS
1173-88-2
CH$LINK: CHEBI
7809
CH$LINK: KEGG
C07334
CH$LINK: PUBCHEM
CID:6196
CH$LINK: INCHIKEY
UWYHMGVUTGAWSP-JKIFEVAISA-N
CH$LINK: CHEMSPIDER
5961
CH$LINK: COMPTOX
DTXSID8023397
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 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 400.097
MS$FOCUSED_ION: PRECURSOR_M/Z 400.0973
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$SPLASH: splash10-014i-9000000000-3661f69f0fee17d6a499
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.65
55.0189 C3H3O- 1 55.0189 -0.7
56.9805 C2HS- 1 56.9804 0.97
57.9757 CNS- 1 57.9757 0.8
58.9962 C2H3S- 1 58.9961 1.45
60.9753 CHOS- 1 60.9754 -0.97
64.0067 C3N2- 1 64.0067 0.83
64.0193 C4H2N- 1 64.0193 -0.04
65.0146 C3HN2- 1 65.0145 1.21
65.9986 C3NO- 1 65.9985 1.1
70.9836 C2HNS- 1 70.9835 1.57
71.9914 C2H2NS- 1 71.9913 0.37
72.9993 C2H3NS- 1 72.9992 1.94
74.9911 C2H3OS- 1 74.991 0.68
82.0299 C4H4NO- 1 82.0298 0.4
83.014 C4H3O2- 1 83.0139 1.29
101.0398 C8H5- 1 101.0397 0.95
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
50.0035 89954.5 43
55.0189 68973.2 33
56.9805 260527.3 126
57.9757 393688.7 191
58.9962 138200.1 67
60.9753 80465.8 39
64.0067 78394.2 38
64.0193 96954.3 47
65.0146 223191.7 108
65.9986 2058648.6 999
70.9836 601794.8 292
71.9914 34032.6 16
72.9993 172373 83
74.9911 93817.5 45
82.0299 113237.2 54
83.014 133418.8 64
101.0398 54309.5 26
//
