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MassBank Record: ET080504

LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-05gi-0900000000-8df93f4a4ed382fbd551
PK$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
//

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