MassBank Record: ET080504



 LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET080504
RECORD_TITLE: LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 805

CH$NAME: LID_180.1018_12.9 CH$NAME: Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy- CH$NAME: N-(2,6-dimethylphenyl)-2-hydroxyacetamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C10H13NO2 CH$EXACT_MASS: 179.0946 CH$SMILES: CC1=CC=CC(C)=C1NC(=O)CO CH$IUPAC: InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13) CH$LINK: CAS 29183-14-0 CH$LINK: PUBCHEM CID:14480057 CH$LINK: INCHIKEY LUIJJBHAVXGCTP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11854678
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0598 MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-05gi-0900000000-8df93f4a4ed382fbd551 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.3 57.0699 C4H9+ 1 57.0699 1.11 59.0493 C3H7O+ 1 59.0491 1.84 67.0541 C5H7+ 1 67.0542 -2.49 73.0649 C4H9O+ 1 73.0648 1.9 79.0544 C6H7+ 1 79.0542 1.69 81.0698 C6H9+ 1 81.0699 -0.7 87.0442 C4H7O2+ 1 87.0441 1.77 91.0544 C7H7+ 1 91.0542 1.9 93.0703 C7H9+ 1 93.0699 4.12 97.0078 C8H+ 1 97.0073 4.98 105.0701 C8H9+ 1 105.0699 1.84 107.0732 C7H9N+ 1 107.073 2.14 107.0855 C8H11+ 1 107.0855 -0.53 117.0701 C9H9+ 1 117.0699 1.57 118.0655 C8H8N+ 1 118.0651 3.34 119.073 C8H9N+ 1 119.073 0.5 119.0859 C9H11+ 1 119.0855 3.3 120.0809 C8H10N+ 1 120.0808 1.12 121.0077 C10H+ 1 121.0073 3.75 121.0653 C8H9O+ 1 121.0648 4.12 121.0889 C8H11N+ 1 121.0886 2.14 122.0717 C6H8N3+ 1 122.0713 3.82 122.0966 C8H12N+ 1 122.0964 1.34 123.0808 C8H11O+ 1 123.0804 3.32 125.0026 C9HO+ 1 125.0022 2.95 125.0391 C10H5+ 1 125.0386 4.27 132.0814 C9H10N+ 1 132.0808 4.65 134.0965 C9H12N+ 1 134.0964 0.55 135.0806 C9H11O+ 1 135.0804 1.54 138.0916 C8H12NO+ 1 138.0913 1.88 139.0183 C10H3O+ 1 139.0178 3.66 144.0812 C10H10N+ 1 144.0808 3.22 147.0681 C9H9NO+ 1 147.0679 1.32 148.0395 C8H6NO2+ 1 148.0393 1.25 149.0239 C8H5O3+ 1 149.0233 3.62 162.0915 C10H12NO+ 1 162.0913 0.92 180.1017 C10H14NO2+ 1 180.1019 -1.03 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 55.0541 845 17 57.0699 987.2 19 59.0493 3847.6 77 67.0541 883 17 73.0649 1635.2 32 79.0544 3846.1 77 81.0698 892.3 17 87.0442 1509.8 30 91.0544 4305.6 86 93.0703 1122.3 22 97.0078 6109 122 105.0701 9932.4 199 107.0732 15672.7 315 107.0855 16499.7 332 117.0701 7252.3 145 118.0655 944.9 19 119.073 5063.4 101 119.0859 3707.4 74 120.0809 13120.1 264 121.0077 1370.5 27 121.0653 1257.2 25 121.0889 3115.5 62 122.0717 3260.3 65 122.0966 49636.4 999 123.0808 1112.4 22 125.0026 5397.3 108 125.0391 1032.1 20 132.0814 1773.5 35 134.0965 43605.6 877 135.0806 28568.6 574 138.0916 1586.4 31 139.0183 1540.5 31 144.0812 745.6 15 147.0681 17738 357 148.0395 4096.2 82 149.0239 855.6 17 162.0915 4981.2 100 180.1017 3366.2 67 //