ACCESSION: MSBNK-Eawag-EQ310003
RECORD_TITLE: Oxadixyl; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-001i-0900000000-9c41d61425cdf84e5e40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 2.22
58.0652 C3H8N+ 1 58.0651 1.28
70.0288 C3H4NO+ 1 70.0287 1
77.0383 C6H5+ 1 77.0386 -2.94
79.0543 C6H7+ 1 79.0542 0.67
88.0393 C3H6NO2+ 1 88.0393 0.4
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.04
95.0491 C6H7O+ 1 95.0491 0.09
100.0395 C4H6NO2+ 1 100.0393 1.65
102.055 C4H8NO2+ 1 102.055 0.83
103.0541 C8H7+ 1 103.0542 -0.94
105.07 C8H9+ 1 105.0699 0.89
107.0856 C8H11+ 1 107.0855 0.31
113.0346 C4H5N2O2+ 1 113.0346 0.23
115.0543 C9H7+ 1 115.0542 0.29
117.0573 C8H7N+ 1 117.0573 0.17
118.0652 C8H8N+ 1 118.0651 0.21
119.0856 C9H11+ 1 119.0855 0.61
120.0808 C8H10N+ 1 120.0808 0.45
121.0648 C8H9O+ 1 121.0648 0.32
123.0805 C8H11O+ 1 123.0804 0.48
130.065 C9H8N+ 1 130.0651 -0.89
131.0731 C9H9N+ 1 131.073 1.44
132.0809 C9H10N+ 1 132.0808 1.17
133.0887 C9H11N+ 1 133.0886 0.45
134.0964 C9H12N+ 1 134.0964 -0.04
135.1041 C9H13N+ 1 135.1043 -1.34
137.0961 C9H13O+ 1 137.0961 0.43
145.0762 C9H9N2+ 1 145.076 1.14
146.0838 C9H10N2+ 1 146.0838 -0.48
146.0965 C10H12N+ 1 146.0964 0.58
147.0919 C9H11N2+ 1 147.0917 1.74
147.1045 C10H13N+ 1 147.1043 1.63
148.0758 C9H10NO+ 1 148.0757 0.74
148.1122 C10H14N+ 1 148.1121 0.57
149.0235 C8H5O3+ 1 149.0233 1.27
160.0758 C10H10NO+ 1 160.0757 0.68
160.0996 C10H12N2+ 1 160.0995 0.56
164.1071 C10H14NO+ 1 164.107 0.61
165.115 C10H15NO+ 1 165.1148 1.42
175.0866 C10H11N2O+ 1 175.0866 -0.11
175.1231 C11H15N2+ 1 175.123 0.77
176.0944 C10H12N2O+ 1 176.0944 -0.14
189.1021 C11H13N2O+ 1 189.1022 -0.47
191.0942 C11H13NO2+ 1 191.0941 0.73
192.1021 C11H14NO2+ 1 192.1019 0.96
204.0895 C11H12N2O2+ 1 204.0893 0.89
219.113 C12H15N2O2+ 1 219.1128 0.94
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
56.0496 357503.6 1
58.0652 6501744.6 26
70.0288 359070.2 1
77.0383 355511.8 1
79.0543 1003516.8 4
88.0393 22144824.2 91
91.0542 3518288.2 14
93.0699 2163697.3 8
95.0491 1242788.2 5
100.0395 846392.6 3
102.055 47752711.6 197
103.0541 440033.6 1
105.07 10955018.3 45
107.0856 1759737 7
113.0346 1152029.8 4
115.0543 1302383 5
117.0573 35148346.7 145
118.0652 15692631.6 64
119.0856 53786604.8 222
120.0808 22427136.4 92
121.0648 17025099.3 70
123.0805 2274872.2 9
130.065 1197533 4
131.0731 1213742.2 5
132.0809 176240283.9 728
133.0887 241536944.1 999
134.0964 15809516.1 65
135.1041 323244.8 1
137.0961 890645.1 3
145.0762 325730.8 1
146.0838 283913.8 1
146.0965 1761835.4 7
147.0919 3688018 15
147.1045 2220185.3 9
148.0758 877504 3
148.1122 937587.9 3
149.0235 3526510 14
160.0758 6494115.7 26
160.0996 4944756.7 20
164.1071 5364769.1 22
165.115 391475.6 1
175.0866 346565.7 1
175.1231 1823398.4 7
176.0944 2053796.4 8
189.1021 747191.8 3
191.0942 12690974 52
192.1021 1951206.6 8
204.0895 310560.3 1
219.113 34833742.5 144
//
