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MassBank Record: ET080503

LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: ET080503
RECORD_TITLE: LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00e9-0900000000-99e4cf62255e4d5517f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.41
  59.0492 C3H7O+ 1 59.0491 0.83
  73.0649 C4H9O+ 1 73.0648 1.08
  87.044 C4H7O2+ 1 87.0441 -0.3
  89.0599 C4H9O2+ 1 89.0597 2.29
  91.0544 C7H7+ 1 91.0542 1.68
  97.0077 C8H+ 1 97.0073 4.47
  101.0599 C5H9O2+ 1 101.0597 2.02
  105.07 C8H9+ 1 105.0699 1.46
  107.0857 C8H11+ 1 107.0855 1.24
  111.0233 C9H3+ 1 111.0229 3.54
  117.0703 C9H9+ 1 117.0699 3.53
  119.0858 C9H11+ 1 119.0855 2.13
  120.081 C8H10N+ 1 120.0808 1.62
  121.0649 C8H9O+ 1 121.0648 0.82
  122.0715 C6H8N3+ 1 122.0713 1.85
  122.0966 C8H12N+ 1 122.0964 1.43
  132.0808 C9H10N+ 1 132.0808 0.49
  134.0966 C9H12N+ 1 134.0964 1
  135.0806 C9H11O+ 1 135.0804 0.88
  138.055 C7H8NO2+ 1 138.055 0.54
  138.0909 C8H12NO+ 1 138.0913 -2.83
  139.0183 C10H3O+ 1 139.0178 3.3
  144.0814 C10H10N+ 1 144.0808 4.47
  147.0679 C9H9NO+ 1 147.0679 0.3
  148.0394 C8H6NO2+ 1 148.0393 0.78
  162.0915 C10H12NO+ 1 162.0913 0.74
  163.0389 C9H7O3+ 1 163.039 -0.56
  180.1024 C10H14NO2+ 1 180.1019 2.97
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0699 3446.9 50
  59.0492 5061 73
  73.0649 4154.8 60
  87.044 6064.3 88
  89.0599 3673.4 53
  91.0544 890.2 12
  97.0077 1499.3 21
  101.0599 1152.4 16
  105.07 1704.3 24
  107.0857 6107.1 88
  111.0233 8678.6 126
  117.0703 4284.6 62
  119.0858 5667.5 82
  120.081 13319.7 193
  121.0649 1718.8 25
  122.0715 3656.4 53
  122.0966 68627.3 999
  132.0808 5351.5 77
  134.0966 54102.3 787
  135.0806 31786.2 462
  138.055 1466.2 21
  138.0909 1292.7 18
  139.0183 5094.2 74
  144.0814 858 12
  147.0679 15596.9 227
  148.0394 5894.8 85
  162.0915 22656.3 329
  163.0389 993.8 14
  180.1024 25457 370
//

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