ACCESSION: MSBNK-Eawag-EQ310006
RECORD_TITLE: Oxadixyl; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-1900000000-f2c3fa7581e37560330d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.29
58.0652 C3H8N+ 1 58.0651 1.28
65.0386 C5H5+ 1 65.0386 0.82
77.0386 C6H5+ 1 77.0386 -0.35
79.0543 C6H7+ 1 79.0542 0.67
88.0394 C3H6NO2+ 1 88.0393 0.63
89.0386 C7H5+ 1 89.0386 0.71
90.0465 C7H6+ 1 90.0464 0.87
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.59
93.0699 C7H9+ 1 93.0699 0.57
94.0653 C6H8N+ 1 94.0651 1.43
95.0492 C6H7O+ 1 95.0491 0.62
102.055 C4H8NO2+ 1 102.055 0.83
103.0543 C8H7+ 1 103.0542 0.71
104.0621 C8H8+ 1 104.0621 0.56
105.0449 C6H5N2+ 1 105.0447 1.67
105.07 C8H9+ 1 105.0699 0.89
106.0652 C7H8N+ 1 106.0651 0.23
106.0779 C8H10+ 1 106.0777 1.68
107.0857 C8H11+ 1 107.0855 1.15
115.0543 C9H7+ 1 115.0542 0.46
116.0494 C8H6N+ 1 116.0495 -0.39
117.0573 C8H7N+ 1 117.0573 0.34
118.0652 C8H8N+ 1 118.0651 0.21
119.073 C8H9N+ 1 119.073 0.75
119.0856 C9H11+ 1 119.0855 0.45
120.0808 C8H10N+ 1 120.0808 0.62
121.0648 C8H9O+ 1 121.0648 -0.18
123.0805 C8H11O+ 1 123.0804 0.48
130.0654 C9H8N+ 1 130.0651 2.03
131.0731 C9H9N+ 1 131.073 0.91
132.0809 C9H10N+ 1 132.0808 1.02
133.0886 C9H11N+ 1 133.0886 0.29
134.0966 C9H12N+ 1 134.0964 1.08
145.0761 C9H9N2+ 1 145.076 0.45
146.0968 C10H12N+ 1 146.0964 2.84
147.0919 C9H11N2+ 1 147.0917 1.26
148.0757 C9H10NO+ 1 148.0757 0.4
149.0234 C8H5O3+ 1 149.0233 0.6
149.0836 C9H11NO+ 1 149.0835 0.77
159.0918 C10H11N2+ 1 159.0917 0.98
160.0757 C10H10NO+ 1 160.0757 0.06
160.0996 C10H12N2+ 1 160.0995 0.75
161.071 C9H9N2O+ 1 161.0709 0.31
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
56.0497 741919.9 2
58.0652 3786014.3 13
65.0386 2653483.7 9
77.0386 2297445.4 8
79.0543 10876329.4 38
88.0394 2726056.2 9
89.0386 748975.6 2
90.0465 1104948.5 3
91.0543 26585623.2 94
92.0495 966937.5 3
93.0699 5462728.4 19
94.0653 406516.4 1
95.0492 16276384.6 58
102.055 4921848 17
103.0543 8559542.1 30
104.0621 1310585.4 4
105.0449 3332231 11
105.07 27762334.7 99
106.0652 1226766.8 4
106.0779 893509.2 3
107.0857 1222585.6 4
115.0543 4092823.2 14
116.0494 675743.7 2
117.0573 78397359.2 279
118.0652 45907389.9 163
119.073 1641062.2 5
119.0856 18508666.9 66
120.0808 21458908.7 76
121.0648 3627667.7 12
123.0805 1640486.2 5
130.0654 2888065 10
131.0731 2596094.5 9
132.0809 279845834.1 999
133.0886 18119761.2 64
134.0966 4950627.7 17
145.0761 1721643 6
146.0968 767283.8 2
147.0919 1244348.7 4
148.0757 1511595.3 5
149.0234 1061974.1 3
149.0836 330591.2 1
159.0918 1638244.2 5
160.0757 422609.2 1
160.0996 756555.5 2
161.071 358648.4 1
//
