ACCESSION: MSBNK-Eawag_Additional_Specs-ET080505
RECORD_TITLE: LID_180.1018_12.9; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0ab9-2900000000-d4692aaf332bab111ecd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.01
59.0492 C3H7O+ 1 59.0491 0.99
65.0386 C5H5+ 1 65.0386 0.51
67.0543 C5H7+ 1 67.0542 0.94
73.0647 C4H9O+ 1 73.0648 -1.66
79.0543 C6H7+ 1 79.0542 0.93
81.0699 C6H9+ 1 81.0699 -0.08
91.0543 C7H7+ 1 91.0542 0.92
93.0701 C7H9+ 1 93.0699 1.97
95.049 C6H7O+ 1 95.0491 -2.01
97.0077 C8H+ 1 97.0073 4.78
105.0701 C8H9+ 1 105.0699 1.93
106.0651 C7H8N+ 1 106.0651 0.04
107.0732 C7H9N+ 1 107.073 2.14
107.0855 C8H11+ 1 107.0855 -0.62
109.0648 C7H9O+ 1 109.0648 -0.01
111.0234 C9H3+ 1 111.0229 4.72
115.0541 C9H7+ 1 115.0542 -0.75
117.0571 C8H7N+ 1 117.0573 -1.8
117.0701 C9H9+ 1 117.0699 1.65
118.0651 C8H8N+ 1 118.0651 -0.47
119.0603 C7H7N2+ 1 119.0604 -0.21
119.0734 C8H9N+ 1 119.073 3.61
119.0856 C9H11+ 1 119.0855 0.36
120.0811 C8H10N+ 1 120.0808 2.28
121.0887 C8H11N+ 1 121.0886 0.57
122.0716 C6H8N3+ 1 122.0713 2.84
122.0966 C8H12N+ 1 122.0964 1.34
123.0807 C8H11O+ 1 123.0804 2.43
125.0027 C9HO+ 1 125.0022 3.67
125.0389 C10H5+ 1 125.0386 2.43
132.0809 C9H10N+ 1 132.0808 0.71
134.0966 C9H12N+ 1 134.0964 0.93
135.0805 C9H11O+ 1 135.0804 0.73
147.0683 C9H9NO+ 1 147.0679 3.09
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0385 841.5 29
59.0492 1130.4 39
65.0386 1228.6 43
67.0543 1440.2 50
73.0647 1637.9 57
79.0543 10218.1 358
81.0699 904.5 31
91.0543 13639.1 478
93.0701 3235.8 113
95.049 1039.1 36
97.0077 10028.6 351
105.0701 23406.5 820
106.0651 3667.6 128
107.0732 28493.8 999
107.0855 18918.5 663
109.0648 1296.2 45
111.0234 7868 275
115.0541 843.5 29
117.0571 1541.3 54
117.0701 3343 117
118.0651 3528.3 123
119.0603 1298.1 45
119.0734 9374.7 328
119.0856 1664.5 58
120.0811 11948.4 418
121.0887 1779.7 62
122.0716 1287.9 45
122.0966 24846.1 871
123.0807 1283 44
125.0027 1336.6 46
125.0389 1268.1 44
132.0809 1262.2 44
134.0966 26365.3 924
135.0805 17135.6 600
147.0683 9530.8 334
//
