MassBank Record: ET130403



 OCP_225.0789_16.6; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130403
RECORD_TITLE: OCP_225.0789_16.6; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-0f6t-0900000000-9f7150c8369a58e5fb8f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 1.2 98.0601 C5H8NO+ 2 98.06 0.81 118.0651 C8H8N+ 1 118.0651 -0.22 119.0731 C8H9N+ 1 119.073 1.51 123.0807 C8H11O+ 2 123.0804 2.34 133.101 C10H13+ 1 133.1012 -1.25 154.0418 C8H9ClN+ 2 154.0418 0.24 195.0691 C10H12ClN2+ 1 195.0684 3.68 197.084 C10H14ClN2+ 1 197.084 0.14 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 70.0652 4820.4 40 98.0601 10827.1 91 118.0651 2839.1 24 119.0731 10097.7 85 123.0807 1817.2 15 133.101 2197.6 18 154.0418 81224 688 195.0691 2199.1 18 197.084 117901.1 999 //