ACCESSION: MSBNK-Eawag-EQ310004
RECORD_TITLE: Oxadixyl; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-0900000000-2fc013305193615d86ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 3.11
58.0652 C3H8N+ 1 58.0651 1.28
70.0288 C3H4NO+ 1 70.0287 0.71
77.0386 C6H5+ 1 77.0386 0.17
79.0543 C6H7+ 1 79.0542 0.8
88.0393 C3H6NO2+ 1 88.0393 0.51
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.57
95.0492 C6H7O+ 1 95.0491 0.62
100.0394 C4H6NO2+ 1 100.0393 0.95
102.055 C4H8NO2+ 1 102.055 0.83
103.0542 C8H7+ 1 103.0542 -0.06
104.0623 C8H8+ 1 104.0621 1.91
105.07 C8H9+ 1 105.0699 0.79
107.0855 C8H11+ 1 107.0855 -0.06
113.0346 C4H5N2O2+ 1 113.0346 0.76
115.0543 C9H7+ 1 115.0542 0.46
117.0573 C8H7N+ 1 117.0573 0.34
118.0652 C8H8N+ 1 118.0651 0.21
119.0856 C9H11+ 1 119.0855 0.53
120.0808 C8H10N+ 1 120.0808 0.45
121.0648 C8H9O+ 1 121.0648 0.32
123.0805 C8H11O+ 1 123.0804 0.31
130.0653 C9H8N+ 1 130.0651 1.11
131.0731 C9H9N+ 1 131.073 1.29
132.0809 C9H10N+ 1 132.0808 1.09
133.0886 C9H11N+ 1 133.0886 0.14
134.0964 C9H12N+ 1 134.0964 -0.12
135.1044 C9H13N+ 1 135.1043 0.88
137.096 C9H13O+ 1 137.0961 -0.81
145.0762 C9H9N2+ 1 145.076 0.86
146.0839 C9H10N2+ 1 146.0838 0.69
146.0964 C10H12N+ 1 146.0964 -0.04
147.0918 C9H11N2+ 1 147.0917 0.99
147.1043 C10H13N+ 1 147.1043 0.06
148.0758 C9H10NO+ 1 148.0757 0.54
148.1121 C10H14N+ 1 148.1121 -0.17
149.0235 C8H5O3+ 1 149.0233 1.07
149.0837 C9H11NO+ 1 149.0835 1.37
159.0918 C10H11N2+ 1 159.0917 1.1
160.0759 C10H10NO+ 1 160.0757 1.06
160.0997 C10H12N2+ 1 160.0995 1.06
164.107 C10H14NO+ 1 164.107 0.24
165.1152 C10H15NO+ 1 165.1148 2.39
175.0865 C10H11N2O+ 1 175.0866 -0.45
175.1229 C11H15N2+ 1 175.123 -0.48
176.0943 C10H12N2O+ 1 176.0944 -0.82
191.0942 C11H13NO2+ 1 191.0941 0.84
204.0892 C11H12N2O2+ 1 204.0893 -0.83
219.1131 C12H15N2O2+ 1 219.1128 1.3
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
56.0496 796377.1 3
58.0652 7082366.7 27
70.0288 364917.4 1
77.0386 798653.8 3
79.0543 2600192.9 10
88.0393 13959365 55
91.0542 8132393.5 32
93.0699 5430775 21
95.0492 2658050 10
100.0394 381907.1 1
102.055 35948244.1 141
103.0542 1911015.1 7
104.0623 385410.8 1
105.07 20534017.2 81
107.0855 2331974.9 9
113.0346 369440.6 1
115.0543 2474458.7 9
117.0573 52149697.9 205
118.0652 33471904.8 132
119.0856 51567857.9 203
120.0808 27303912.7 107
121.0648 16451389.6 64
123.0805 3666832.5 14
130.0653 912901.5 3
131.0731 2597450.9 10
132.0809 253234770.7 999
133.0886 200294453.6 790
134.0964 15344664.2 60
135.1044 412038.3 1
137.096 365038.3 1
145.0762 1068060.6 4
146.0839 282309.6 1
146.0964 1888921 7
147.0918 3158788.6 12
147.1043 1907987.2 7
148.0758 1139241.2 4
148.1121 1506533.4 5
149.0235 3035361.8 11
149.0837 309381.1 1
159.0918 1103794.6 4
160.0759 4518208.1 17
160.0997 3797554.7 14
164.107 1787513.1 7
165.1152 284648.5 1
175.0865 428007.1 1
175.1229 782174.7 3
176.0943 1685036.3 6
191.0942 7257360.3 28
204.0892 365729.7 1
219.1131 7006448.8 27
//
