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MassBank Record: ET080501

LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET080501
RECORD_TITLE: LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 15; 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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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
CH$LINK: COMPTOX DTXSID50560821

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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$SPLASH: splash10-001i-0900000000-e4bbc81234be8eb093fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.03
  59.0491 C3H7O+ 1 59.0491 -1.21
  73.0647 C4H9O+ 1 73.0648 -0.7
  87.0442 C4H7O2+ 1 87.0441 1.08
  89.0598 C4H9O2+ 1 89.0597 0.83
  101.0598 C5H9O2+ 1 101.0597 1.13
  101.0962 C6H13O+ 1 101.0961 1.27
  107.0704 C4H11O3+ 1 107.0703 1.58
  117.0699 C9H9+ 1 117.0699 -0.23
  120.081 C8H10N+ 1 120.0808 1.45
  121.0077 C10H+ 1 121.0073 3.42
  122.0966 C8H12N+ 1 122.0964 1.43
  125.0028 C9HO+ 1 125.0022 4.87
  134.0967 C9H12N+ 1 134.0964 1.82
  135.0805 C9H11O+ 1 135.0804 0.66
  139.0184 C10H3O+ 1 139.0178 3.88
  147.0683 C9H9NO+ 1 147.0679 3.16
  148.0394 C8H6NO2+ 1 148.0393 0.85
  149.0235 C8H5O3+ 1 149.0233 1.07
  162.0915 C10H12NO+ 1 162.0913 1.17
  163.0394 C9H7O3+ 1 163.039 2.51
  180.102 C10H14NO2+ 1 180.1019 0.36
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0542 828.2 5
  59.0491 3968.7 28
  73.0647 5779.7 41
  87.0442 5782.2 41
  89.0598 1904.9 13
  101.0598 5124.7 37
  101.0962 1126.5 8
  107.0704 5592.6 40
  117.0699 869.7 6
  120.081 4977.7 36
  121.0077 4640.3 33
  122.0966 45927.9 332
  125.0028 1965.3 14
  134.0967 17829.2 129
  135.0805 26123.2 189
  139.0184 9751 70
  147.0683 1604.1 11
  148.0394 5435.2 39
  149.0235 3078.2 22
  162.0915 36455.2 263
  163.0394 1226.9 8
  180.102 138067.8 999
//

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