ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 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
CH$LINK: COMPTOX DTXSID80289730

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 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
//