ACCESSION: MSBNK-Eawag-EQ320759
RECORD_TITLE: Oxacillin; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-f568ba02b1720f9fd951
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.25
  55.0189 C3H3O- 1 55.0189 -0.15
  56.9804 C2HS- 1 56.9804 -0.08
  57.9757 CNS- 1 57.9757 0.63
  58.9961 C2H3S- 1 58.9961 0.6
  60.9755 CHOS- 1 60.9754 1.65
  64.0067 C3N2- 1 64.0067 0.37
  64.0193 C4H2N- 1 64.0193 0.27
  65.0146 C3HN2- 1 65.0145 0.59
  65.9986 C3NO- 1 65.9985 0.8
  70.9836 C2HNS- 1 70.9835 1.29
  72.9993 C2H3NS- 1 72.9992 2.21
  83.0137 C4H3O2- 1 83.0139 -2.32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0036 79761.1 47
  55.0189 28882.7 17
  56.9804 253748 150
  57.9757 258904.5 153
  58.9961 64190.2 38
  60.9755 70590.1 41
  64.0067 74584.2 44
  64.0193 13769.8 8
  65.0146 159732.1 94
  65.9986 1680186.8 999
  70.9836 291139.9 173
  72.9993 58875.1 35
  83.0137 18255.4 10
//