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MassBank Record: MSBNK-Eawag-EQ320752

Oxacillin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ320752
RECORD_TITLE: Oxacillin; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 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$SPLASH: splash10-0a4i-1290000000-4d46550a2c9c9f77458a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -1.1
  58.9961 C2H3S- 1 58.9961 0.77
  70.9835 C2HNS- 1 70.9835 0.02
  71.9915 C2H2NS- 1 71.9913 1.48
  74.9911 C2H3OS- 1 74.991 0.94
  82.0298 C4H4NO- 1 82.0298 -0.94
  83.0139 C4H3O2- 1 83.0139 0.45
  96.0455 C5H6NO- 1 96.0455 0.03
  99.9864 C3H2NOS- 1 99.9863 1.42
  112.9941 C4H3NOS- 1 112.9941 0.41
  113.0067 C5H5OS- 1 113.0067 0.45
  114.002 C4H4NOS- 1 114.0019 0.54
  122.025 C6H4NO2- 1 122.0248 1.87
  143.0617 C9H7N2- 2 143.0615 1.53
  144.0453 C9H6NO- 2 144.0455 -1.09
  148.0281 C7H4N2O2- 2 148.0278 1.58
  156.0126 C6H6NO2S- 1 156.0125 1.07
  158.0611 C10H8NO- 3 158.0611 -0.05
  171.0563 C10H7N2O- 2 171.0564 -0.39
  173.0305 C10H7NS- 1 173.0305 0.24
  174.0383 C10H8NS- 1 174.0383 0.15
  177.0379 C10H9OS- 1 177.038 -0.22
  182.0158 C7H6N2O2S- 2 182.0155 1.23
  183.0564 C11H7N2O- 2 183.0564 0.13
  185.072 C11H9N2O- 2 185.072 0.07
  186.056 C11H8NO2- 3 186.0561 -0.44
  188.0541 C11H10NS- 1 188.0539 0.72
  190.0335 C10H8NOS- 1 190.0332 1.43
  197.072 C12H9N2O- 2 197.072 -0.03
  199.0508 C11H7N2O2- 1 199.0513 -2.52
  199.0637 C12H9NO2- 3 199.0639 -0.94
  200.0593 C11H8N2O2- 2 200.0591 0.87
  201.067 C11H9N2O2- 2 201.067 0.24
  213.0671 C12H9N2O2- 2 213.067 0.89
  216.0364 C11H8N2OS- 1 216.0363 0.45
  216.0489 C12H10NOS- 1 216.0489 0.01
  217.0442 C11H9N2OS- 1 217.0441 0.24
  225.067 C13H9N2O2- 2 225.067 0.39
  226.075 C13H10N2O2- 2 226.0748 0.95
  227.0828 C13H11N2O2- 2 227.0826 0.88
  241.0443 C13H9N2OS- 1 241.0441 0.88
  257.0396 C13H9N2O2S- 1 257.039 2.09
  258.0468 C13H10N2O2S- 1 258.0468 -0.11
  258.0649 C13H10N2O4- 1 258.0646 1.22
  259.0548 C13H11N2O2S- 1 259.0547 0.65
  356.1078 C18H18N3O3S- 1 356.1074 0.94
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  57.9756 88392.3 2
  58.9961 569769.9 17
  70.9835 113484.7 3
  71.9915 1350175.2 40
  74.9911 4836915.5 145
  82.0298 208448 6
  83.0139 737798.1 22
  96.0455 174393.6 5
  99.9864 147468.7 4
  112.9941 115466.2 3
  113.0067 164763.7 4
  114.002 668410.9 20
  122.025 197194.5 5
  143.0617 44537.8 1
  144.0453 126779.5 3
  148.0281 45049 1
  156.0126 2289247.8 68
  158.0611 213430.6 6
  171.0563 89190.8 2
  173.0305 1499559.2 45
  174.0383 3730823.2 112
  177.0379 99825.3 3
  182.0158 342365.5 10
  183.0564 112232.3 3
  185.072 1717849.8 51
  186.056 130792.8 3
  188.0541 124539.5 3
  190.0335 172358.2 5
  197.072 38247.6 1
  199.0508 37124 1
  199.0637 36716.3 1
  200.0593 841688.6 25
  201.067 123362.1 3
  213.0671 245813.3 7
  216.0364 1467643.6 44
  216.0489 1974114.9 59
  217.0442 3223990.5 96
  225.067 1636229.8 49
  226.075 547142.4 16
  227.0828 70601.4 2
  241.0443 1021962 30
  257.0396 103469.4 3
  258.0468 218568 6
  258.0649 84194.6 2
  259.0548 33237246 999
  356.1078 34048.8 1
//

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