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MassBank Record: ET080502

LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: ET080502
RECORD_TITLE: LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-001i-0900000000-0b0c61b94be196c513c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.48
  59.0491 C3H7O+ 1 59.0491 -1.55
  73.0649 C4H9O+ 1 73.0648 1.08
  87.0441 C4H7O2+ 1 87.0441 0.74
  89.0596 C4H9O2+ 1 89.0597 -1.19
  101.0597 C5H9O2+ 1 101.0597 -0.45
  101.0961 C6H13O+ 1 101.0961 -0.31
  107.07 C4H11O3+ 1 107.0703 -2.06
  111.0231 C9H3+ 1 111.0229 1.47
  119.0854 C9H11+ 1 119.0855 -0.98
  120.0807 C8H10N+ 1 120.0808 -0.55
  121.0075 C10H+ 1 121.0073 1.76
  122.0966 C8H12N+ 1 122.0964 1.34
  125.002 C9HO+ 1 125.0022 -1.45
  134.0966 C9H12N+ 1 134.0964 1.22
  135.0806 C9H11O+ 1 135.0804 1.1
  138.0544 C7H8NO2+ 1 138.055 -4.24
  138.0908 C8H12NO+ 1 138.0913 -4.06
  139.0183 C10H3O+ 1 139.0178 3.01
  147.0679 C9H9NO+ 1 147.0679 0.37
  148.0394 C8H6NO2+ 1 148.0393 0.85
  149.023 C8H5O3+ 1 149.0233 -2.02
  162.0915 C10H12NO+ 1 162.0913 0.74
  180.1019 C10H14NO2+ 1 180.1019 0.19
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.054 844.5 6
  59.0491 4747 38
  73.0649 6019.8 48
  87.0441 7098.4 57
  89.0596 3257.3 26
  101.0597 4002.3 32
  101.0961 1253.9 10
  107.07 4739.2 38
  111.0231 3682.7 29
  119.0854 1830 14
  120.0807 3880.3 31
  121.0075 4955.6 40
  122.0966 52194.8 424
  125.002 2641.7 21
  134.0966 22181.9 180
  135.0806 27991.5 227
  138.0544 846.7 6
  138.0908 1106 8
  139.0183 10671.5 86
  147.0679 1290.8 10
  148.0394 6434.7 52
  149.023 2583.5 21
  162.0915 38291 311
  180.1019 122830.2 999
//

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