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MassBank Record: MSBNK-Eawag-EQ320757

Oxacillin; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ320757
RECORD_TITLE: Oxacillin; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-01b9-9000000000-927fa2d2be3c33adb44c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.25
  55.0189 C3H3O- 1 55.0189 -0.33
  56.9805 C2HS- 1 56.9804 0.27
  57.9757 CNS- 1 57.9757 0.46
  58.9962 C2H3S- 1 58.9961 1.11
  60.9753 CHOS- 1 60.9754 -0.15
  64.0068 C3N2- 1 64.0067 0.99
  64.0193 C4H2N- 1 64.0193 0.27
  65.0146 C3HN2- 1 65.0145 0.74
  65.9986 C3NO- 1 65.9985 0.8
  70.9836 C2HNS- 1 70.9835 1.29
  71.9915 C2H2NS- 1 71.9913 1.62
  72.9993 C2H3NS- 1 72.9992 1.66
  74.9911 C2H3OS- 1 74.991 0.81
  82.0299 C4H4NO- 1 82.0298 0.4
  83.0139 C4H3O2- 1 83.0139 0.57
  92.0506 C6H6N- 1 92.0506 0.62
  99.9864 C3H2NOS- 1 99.9863 1.32
  101.0397 C8H5- 1 101.0397 0.56
  102.0348 C7H4N- 1 102.0349 -1.01
  115.0554 C9H7- 1 115.0553 1.1
  116.0505 C8H6N- 2 116.0506 -0.8
  133.0118 C8H5S- 1 133.0117 0.27
  140.0506 C10H6N- 2 140.0506 0.55
  142.0665 C10H8N- 2 142.0662 1.74
  144.0457 C9H6NO- 2 144.0455 1.27
  169.0409 C10H5N2O- 2 169.0407 0.85
  172.0225 C10H6NS- 1 172.0226 -0.6
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  50.0036 56112.1 28
  55.0189 30558.1 15
  56.9805 184599.4 92
  57.9757 436988.5 219
  58.9962 259117 130
  60.9753 72446.1 36
  64.0068 30316.1 15
  64.0193 77282.9 38
  65.0146 160538.8 80
  65.9986 1987185 999
  70.9836 790942.2 397
  71.9915 114672.2 57
  72.9993 649805.6 326
  74.9911 390025.7 196
  82.0299 437644.5 220
  83.0139 501334.3 252
  92.0506 14365.3 7
  99.9864 26132.7 13
  101.0397 120907.9 60
  102.0348 21493.7 10
  115.0554 28434.5 14
  116.0505 30306 15
  133.0118 15506.1 7
  140.0506 101928.2 51
  142.0665 29080.2 14
  144.0457 18813.9 9
  169.0409 79150.8 39
  172.0225 34873.9 17
//

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