ACCESSION: MSBNK-Eawag-EQ310002
RECORD_TITLE: Oxadixyl; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 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: splash10-0159-0960000000-ecc35e6f5c549fba9391
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.62
77.0383 C6H5+ 1 77.0386 -3.72
88.0394 C3H6NO2+ 1 88.0393 0.63
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.04
100.0394 C4H6NO2+ 1 100.0393 0.85
102.055 C4H8NO2+ 1 102.055 0.93
105.0699 C8H9+ 1 105.0699 0.13
107.0855 C8H11+ 1 107.0855 0.12
113.0345 C4H5N2O2+ 1 113.0346 -0.39
117.0573 C8H7N+ 1 117.0573 0.34
118.0653 C8H8N+ 1 118.0651 1.48
119.0856 C9H11+ 1 119.0855 0.53
120.0808 C8H10N+ 1 120.0808 0.62
121.0648 C8H9O+ 1 121.0648 0.32
130.0651 C9H8N+ 1 130.0651 -0.58
132.0809 C9H10N+ 1 132.0808 0.94
133.0887 C9H11N+ 1 133.0886 0.67
134.0965 C9H12N+ 1 134.0964 0.48
146.0967 C10H12N+ 1 146.0964 1.95
147.0919 C9H11N2+ 1 147.0917 1.67
147.1043 C10H13N+ 1 147.1043 0.54
148.1124 C10H14N+ 1 148.1121 2.39
149.0236 C8H5O3+ 1 149.0233 1.74
160.0758 C10H10NO+ 1 160.0757 0.68
160.0996 C10H12N2+ 1 160.0995 0.94
164.1071 C10H14NO+ 1 164.107 0.97
165.1149 C10H15NO+ 1 165.1148 0.81
175.0869 C10H11N2O+ 1 175.0866 1.72
175.1229 C11H15N2+ 1 175.123 -0.6
176.0942 C10H12N2O+ 1 176.0944 -1.44
189.1029 C11H13N2O+ 1 189.1022 3.28
191.0942 C11H13NO2+ 1 191.0941 0.73
192.1021 C11H14NO2+ 1 192.1019 1.12
204.0894 C11H12N2O2+ 1 204.0893 0.35
207.113 C11H15N2O2+ 1 207.1128 1.14
219.113 C12H15N2O2+ 1 219.1128 1.12
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58.0652 2483136.7 6
77.0383 438042.3 1
88.0394 28120624.7 78
91.0542 935187.8 2
93.0699 722534.3 2
100.0394 1726836 4
102.055 87508634.2 243
105.0699 2567087.1 7
107.0855 778752.1 2
113.0345 1938776.1 5
117.0573 11169432.2 31
118.0653 1908842.4 5
119.0856 38517081.6 107
120.0808 10846708 30
121.0648 17205541.8 47
130.0651 444204.1 1
132.0809 117338419.2 326
133.0887 162549202.8 452
134.0965 11675094.5 32
146.0967 752330.5 2
147.0919 2455969 6
147.1043 750674.4 2
148.1124 557417.7 1
149.0236 4004741.4 11
160.0758 8300186 23
160.0996 4234862.3 11
164.1071 9781083.5 27
165.1149 1601948.1 4
175.0869 444900.1 1
175.1229 2972031.2 8
176.0942 1545102.8 4
189.1029 1770644.5 4
191.0942 19098739.7 53
192.1021 6217694.9 17
204.0894 397464.7 1
207.113 457223.9 1
219.113 358531189.5 999
//
