MassBank Record: ET130406



 OCP_225.0789_16.6; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130406
RECORD_TITLE: OCP_225.0789_16.6; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-014i-1900000000-e6f3cfdcaad192e5ade0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 1.99 70.0651 C4H8N+ 1 70.0651 -0.65 79.0544 C6H7+ 1 79.0542 2.7 91.0542 C7H7+ 1 91.0542 -0.84 98.0603 C5H8NO+ 2 98.06 2.75 117.0573 C8H7N+ 1 117.0573 -0.18 118.0652 C8H8N+ 1 118.0651 0.38 119.0729 C8H9N+ 1 119.073 -0.68 140.0262 C7H7ClN+ 2 140.0262 0.55 154.0419 C8H9ClN+ 2 154.0418 0.69 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 67.0544 2530.6 39 70.0651 1924.7 29 79.0544 1792.8 27 91.0542 15954.6 247 98.0603 1592.7 24 117.0573 5139.3 79 118.0652 64470.4 999 119.0729 31481.4 487 140.0262 5138.8 79 154.0419 24669.1 382 //