ACCESSION: MSBNK-Eawag_Additional_Specs-ET080506
RECORD_TITLE: LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0a4i-3900000000-e1c05f7e6c33cf630a8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
65.0387 C5H5+ 1 65.0386 1.59
67.0544 C5H7+ 1 67.0542 3.18
79.0543 C6H7+ 1 79.0542 0.55
91.0544 C7H7+ 1 91.0542 1.46
93.0699 C7H9+ 1 93.0699 0.57
95.0493 C6H7O+ 1 95.0491 1.35
97.0077 C8H+ 1 97.0073 4.57
105.0701 C8H9+ 1 105.0699 2.32
106.0654 C7H8N+ 1 106.0651 3.06
107.0732 C7H9N+ 1 107.073 1.95
107.0851 C8H11+ 1 107.0855 -3.89
109.065 C7H9O+ 1 109.0648 2.1
111.0235 C9H3+ 1 111.0229 4.81
115.0541 C9H7+ 1 115.0542 -1.36
117.0576 C8H7N+ 1 117.0573 2.9
117.0702 C9H9+ 1 117.0699 2.93
118.065 C8H8N+ 1 118.0651 -0.9
119.0605 C7H7N2+ 1 119.0604 0.8
119.0732 C8H9N+ 1 119.073 2.09
119.0856 C9H11+ 1 119.0855 0.61
120.081 C8H10N+ 1 120.0808 1.45
122.0714 C6H8N3+ 1 122.0713 1.03
122.0965 C8H12N+ 1 122.0964 0.85
134.0964 C9H12N+ 1 134.0964 -0.27
135.0802 C9H11O+ 1 135.0804 -2.01
147.0683 C9H9NO+ 1 147.0679 3.16
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0386 1394.7 39
65.0387 4629.5 130
67.0544 1539.4 43
79.0543 16779.1 471
91.0544 20264.8 569
93.0699 1394.2 39
95.0493 6103.2 171
97.0077 10949.8 307
105.0701 20192.5 567
106.0654 5718.6 160
107.0732 35566.4 999
107.0851 8781 246
109.065 1031 28
111.0235 4426.7 124
115.0541 3153 88
117.0576 1716.2 48
117.0702 1324.6 37
118.065 8054.1 226
119.0605 1694.3 47
119.0732 10551.3 296
119.0856 1313.7 36
120.081 10190 286
122.0714 1618 45
122.0965 9795.6 275
134.0964 10395 291
135.0802 6408.1 179
147.0683 3571.8 100
//
