MassBank Record: ET080301



 LID_265.1546_9.2; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET080301
RECORD_TITLE: LID_265.1546_9.2; LC-ESI-QFT; MS2; CE: 15; 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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$SPLASH: splash10-014r-8190000000-d157f499bf1737adbfda PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0492 C3H7O+ 1 59.0491 0.32 72.0446 C3H6NO+ 1 72.0444 3.05 73.0287 C3H5O2+ 1 73.0284 3.75 86.0965 C5H12N+ 1 86.0964 0.98 87.0441 C4H7O2+ 1 87.0441 0.74 100.0758 C5H10NO+ 1 100.0757 1.5 101.0599 C5H9O2+ 1 101.0597 2.32 115.039 C5H7O3+ 1 115.039 -0.09 153.041 C5H5N4O2+ 1 153.0407 1.95 165.0912 C10H13O2+ 1 165.091 1.11 265.1552 C14H21N2O3+ 1 265.1547 2.08 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 59.0492 3684.5 11 72.0446 1069.3 3 73.0287 1062.4 3 86.0965 301738.4 945 87.0441 1888 5 100.0758 36105.6 113 101.0599 1158.4 3 115.039 1618.2 5 153.041 1783.2 5 165.0912 1730.4 5 265.1552 318729.2 999 //