MassBank Record: ET130404



 OCP_225.0789_16.6; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130404
RECORD_TITLE: OCP_225.0789_16.6; LC-ESI-QFT; MS2; CE: 60; 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 1304

CH$NAME: OCP_225.0789_16.6 CH$NAME: N-formyl-o-Chloropiperarzine CH$NAME: 4-(3-chlorophenyl)piperazine-1-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C11H13ClN2O CH$EXACT_MASS: 224.0716 CH$SMILES: Clc1cccc(c1)N1CCN(CC1)C=O CH$IUPAC: InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2 CH$LINK: CAS 20011-14-7 CH$LINK: PUBCHEM CID:11264593 CH$LINK: INCHIKEY IGIBHEMNRYAZQH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9439605
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 16.4 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 225.0789 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$SPLASH: splash10-0udi-0900000000-d1586de8884952dbccc0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.51 79.0541 C6H7+ 1 79.0542 -1.85 81.0697 C6H9+ 1 81.0699 -2.43 91.054 C7H7+ 1 91.0542 -2.16 98.0599 C5H8NO+ 1 98.06 -1.23 105.0702 C8H9+ 1 105.0699 2.98 118.0652 C8H8N+ 1 118.0651 0.29 119.073 C8H9N+ 1 119.073 0.67 133.1013 C10H13+ 1 133.1012 0.93 154.0419 C8H9ClN+ 2 154.0418 0.43 195.0682 C10H12ClN2+ 1 195.0684 -0.83 197.084 C10H14ClN2+ 1 197.084 0.14 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 70.0651 7177.1 69 79.0541 1249 12 81.0697 1421.7 13 91.054 1624 15 98.0599 6879.5 66 105.0702 1476.8 14 118.0652 14461.9 139 119.073 33131.6 318 133.1013 1620.8 15 154.0419 103840.1 999 195.0682 2521.7 24 197.084 31432.9 302 //