ACCESSION: MSBNK-Eawag-EQ310005
RECORD_TITLE: Oxadixyl; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-0900000000-4f64d0b0764af1cc677b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 2.4
58.0652 C3H8N+ 1 58.0651 1.45
65.0387 C5H5+ 1 65.0386 1.44
77.0386 C6H5+ 1 77.0386 0.17
79.0543 C6H7+ 1 79.0542 0.93
88.0394 C3H6NO2+ 1 88.0393 0.74
91.0543 C7H7+ 1 91.0542 0.48
93.0699 C7H9+ 1 93.0699 0.68
95.0492 C6H7O+ 1 95.0491 0.72
102.055 C4H8NO2+ 1 102.055 0.83
103.0543 C8H7+ 1 103.0542 0.71
104.0622 C8H8+ 1 104.0621 1.04
105.0449 C6H5N2+ 1 105.0447 2.05
105.07 C8H9+ 1 105.0699 0.89
106.0653 C7H8N+ 1 106.0651 1.17
106.078 C8H10+ 1 106.0777 2.62
107.0855 C8H11+ 1 107.0855 -0.06
109.065 C7H9O+ 1 109.0648 1.55
115.0543 C9H7+ 1 115.0542 0.72
116.0496 C8H6N+ 1 116.0495 0.99
117.0573 C8H7N+ 1 117.0573 0.42
118.0652 C8H8N+ 1 118.0651 0.29
119.0733 C8H9N+ 1 119.073 3.19
119.0856 C9H11+ 1 119.0855 0.53
120.0808 C8H10N+ 1 120.0808 0.54
121.0648 C8H9O+ 1 121.0648 0.32
122.0726 C8H10O+ 1 122.0726 -0.38
123.0805 C8H11O+ 1 123.0804 0.15
130.0651 C9H8N+ 1 130.0651 -0.27
131.0731 C9H9N+ 1 131.073 1.44
132.0809 C9H10N+ 1 132.0808 1.17
133.0886 C9H11N+ 1 133.0886 0.22
134.0965 C9H12N+ 1 134.0964 0.18
137.0964 C9H13O+ 1 137.0961 2.32
145.0763 C9H9N2+ 1 145.076 1.62
146.0963 C10H12N+ 1 146.0964 -0.72
147.0918 C9H11N2+ 1 147.0917 0.78
147.1043 C10H13N+ 1 147.1043 0.4
148.0759 C9H10NO+ 1 148.0757 1.15
149.0236 C8H5O3+ 1 149.0233 1.94
149.0836 C9H11NO+ 1 149.0835 0.3
159.0917 C10H11N2+ 1 159.0917 0.28
160.076 C10H10NO+ 1 160.0757 1.68
160.0998 C10H12N2+ 1 160.0995 1.69
161.0713 C9H9N2O+ 1 161.0709 2.36
164.1069 C10H14NO+ 1 164.107 -0.31
176.0946 C10H12N2O+ 1 176.0944 1.11
191.0944 C11H13NO2+ 1 191.0941 1.62
219.1133 C12H15N2O2+ 1 219.1128 2.17
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
56.0496 958109 3
58.0652 5651003.2 19
65.0387 905463.4 3
77.0386 1195229.6 4
79.0543 5828550.3 20
88.0394 6067481.7 20
91.0543 15387329 52
93.0699 6406490.4 22
95.0492 7649053.4 26
102.055 15423373.9 53
103.0543 4311988 14
104.0622 1018093.9 3
105.0449 1887224.1 6
105.07 24987110.9 85
106.0653 369494.7 1
106.078 1470698.4 5
107.0855 1749433.2 6
109.065 702942.2 2
115.0543 2683095.1 9
116.0496 393750.5 1
117.0573 56215527.9 193
118.0652 42991315.9 147
119.0733 1828171.9 6
119.0856 32405702.1 111
120.0808 28426743 97
121.0648 7054260.2 24
122.0726 387296.2 1
123.0805 2842624.7 9
130.0651 2423207.6 8
131.0731 2536255.6 8
132.0809 290269055.2 999
133.0886 63332039.8 217
134.0965 9151261.6 31
137.0964 897686.8 3
145.0763 1715121.7 5
146.0963 1397889.2 4
147.0918 2120591.1 7
147.1043 455199.6 1
148.0759 1136692.9 3
149.0236 2634363.1 9
149.0836 703653.3 2
159.0917 1340869.6 4
160.076 2088584.7 7
160.0998 1744238.3 6
161.0713 308550.6 1
164.1069 341530.9 1
176.0946 331595.9 1
191.0944 1292598.5 4
219.1133 514644.1 1
//
