ACCESSION: MSBNK-Eawag_Additional_Specs-ET080302
RECORD_TITLE: LID_265.1546_9.2; 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 803
CH$NAME: LID_265.1546_9.2
CH$NAME: 2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H20N2O3
CH$EXACT_MASS: 264.1474
CH$SMILES: O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC
CH$IUPAC: InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
CH$LINK: PUBCHEM
CID:19938477
CH$LINK: INCHIKEY
ADEUTXKFSFCDGG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14247648
CH$LINK: COMPTOX
DTXSID40891590
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 265.1547
MS$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: splash10-000i-9000000000-85471146b2a970d9cb30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 1.11
58.0652 C3H8N+ 1 58.0651 2.14
59.0492 C3H7O+ 1 59.0491 0.32
69.0699 C5H9+ 1 69.0699 0.48
72.0445 C3H6NO+ 1 72.0444 1.38
73.0285 C3H5O2+ 1 73.0284 0.88
81.07 C6H9+ 1 81.0699 1.64
86.0965 C5H12N+ 1 86.0964 0.98
87.0443 C4H7O2+ 1 87.0441 2.57
93.0701 C7H9+ 1 93.0699 2.72
95.0857 C7H11+ 1 95.0855 1.4
100.0758 C5H10NO+ 1 100.0757 0.9
101.0597 C5H9O2+ 1 101.0597 0.44
109.1012 C8H13+ 1 109.1012 -0.06
115.0391 C5H7O3+ 1 115.039 0.95
119.0855 C9H11+ 1 119.0855 -0.48
121.1012 C9H13+ 1 121.1012 0.19
153.0407 C5H5N4O2+ 1 153.0407 -0.21
165.091 C10H13O2+ 1 165.091 0.02
193.0294 C13H5O2+ 1 193.0284 4.94
265.1553 C14H21N2O3+ 1 265.1547 2.3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.0699 6063.5 10
58.0652 8154.6 14
59.0492 3933.7 6
69.0699 1355.7 2
72.0445 8061.5 13
73.0285 4187.1 7
81.07 1521.1 2
86.0965 580936.9 999
87.0443 3366.8 5
93.0701 1285.3 2
95.0857 3419.1 5
100.0758 33378.3 57
101.0597 1810.4 3
109.1012 1067 1
115.0391 2151.9 3
119.0855 1182.7 2
121.1012 1425.5 2
153.0407 1523.7 2
165.091 1699.9 2
193.0294 3828.7 6
265.1553 12711.2 21
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