ACCESSION: MSBNK-Eawag-EQ310001
RECORD_TITLE: Oxadixyl; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
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 3100

CH$NAME: Oxadixyl
CH$NAME: N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxidanylidene-1,3-oxazolidin-3-yl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₂O₄
CH$EXACT_MASS: 278.12666
CH$SMILES: O=C2OCCN2N(C(=O)COC)c1c(cccc1C)C
CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3
CH$LINK: CAS 77732-09-3
CH$LINK: PUBCHEM CID:53735
CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48518
CH$LINK: COMPTOX DTXSID2032631

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 279.1343
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-014i-0290000000-cf6bb6e23051225deb8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0653 C3H8N+ 1 58.0651 2.83
  88.0393 C3H6NO2+ 1 88.0393 0.51
  100.0394 C4H6NO2+ 1 100.0393 0.85
  102.055 C4H8NO2+ 1 102.055 0.83
  105.0699 C8H9+ 1 105.0699 0.22
  117.0573 C8H7N+ 1 117.0573 0.08
  119.0855 C9H11+ 1 119.0855 0.03
  120.0808 C8H10N+ 1 120.0808 0.62
  121.0649 C8H9O+ 1 121.0648 0.48
  132.0807 C9H10N+ 1 132.0808 -0.8
  133.0887 C9H11N+ 1 133.0886 0.6
  134.0965 C9H12N+ 1 134.0964 0.7
  149.0235 C8H5O3+ 1 149.0233 1.27
  160.0759 C10H10NO+ 1 160.0757 1.18
  164.1071 C10H14NO+ 1 164.107 0.55
  165.1148 C10H15NO+ 1 165.1148 -0.28
  191.0939 C11H13NO2+ 1 191.0941 -0.94
  192.1021 C11H14NO2+ 1 192.1019 0.96
  219.113 C12H15N2O2+ 1 219.1128 0.99
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0653 1114548.4 1
  88.0393 6846865.2 8
  100.0394 884973.4 1
  102.055 132817650.7 167
  105.0699 888167.4 1
  117.0573 1667171.7 2
  119.0855 7572714.3 9
  120.0808 3106891.7 3
  121.0649 9286923.3 11
  132.0807 31123396.5 39
  133.0887 21671780.1 27
  134.0965 2786951.3 3
  149.0235 3817325.1 4
  160.0759 9404589.6 11
  164.1071 7244371.5 9
  165.1148 922710.7 1
  191.0939 3204425.4 4
  192.1021 15658856.5 19
  219.113 793016157.4 999
//