MassBank Record: ET130705



 OCP_186.0317_15.9; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130705
RECORD_TITLE: OCP_186.0317_15.9; 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, 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 1307

CH$NAME: OCP_186.0317_15.9 CH$NAME: D-(2-Chlorophenyl)glycine CH$NAME: 2-(2-chloroanilino)acetic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C8H8ClNO2 CH$EXACT_MASS: 185.0244 CH$SMILES: OC(=O)CNc1ccccc1Cl CH$IUPAC: InChI=1S/C8H8ClNO2/c9-6-3-1-2-4-7(6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12) CH$LINK: CAS 6961-49-5 CH$LINK: PUBCHEM CID:247831 CH$LINK: INCHIKEY NSDVLRONTCKCPY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 216960
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 15.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 60.0809 MS$FOCUSED_ION: PRECURSOR_M/Z 186.0316 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$SPLASH: splash10-0006-1900000000-1f623a71cbbbdd9cfcd7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0493 C6H7O+ 1 95.0491 1.78 104.0496 C7H6N+ 1 104.0495 0.81 105.045 C6H5N2+ 1 105.0447 2.43 105.0569 C7H7N+ 1 105.0573 -3.62 127.018 C6H6ClN+ 1 127.0183 -2.74 140.0261 C7H7ClN+ 1 140.0262 -0.52 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 95.0493 10535.4 188 104.0496 1290.4 23 105.045 1930 34 105.0569 1523.6 27 127.018 5559.7 99 140.0261 55876.9 999 //