MassBank Record: ET130405



 OCP_225.0789_16.6; 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: ET130405
RECORD_TITLE: OCP_225.0789_16.6; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 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$SPLASH: splash10-0gb9-1900000000-70ae9fa92dee4b905d01 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 0.2 70.0651 C4H8N+ 1 70.0651 -0.51 79.0541 C6H7+ 1 79.0542 -2.23 81.07 C6H9+ 1 81.0699 1.03 91.0541 C7H7+ 1 91.0542 -0.95 98.0599 C5H8NO+ 1 98.06 -1.63 105.0701 C8H9+ 1 105.0699 1.74 117.0572 C8H7N+ 1 117.0573 -0.6 118.0651 C8H8N+ 1 118.0651 0.12 119.0731 C8H9N+ 1 119.073 1.51 140.026 C7H7ClN+ 2 140.0262 -0.88 154.0419 C8H9ClN+ 2 154.0418 0.3 197.084 C10H14ClN2+ 1 197.084 0.14 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 67.0542 1495 21 70.0651 2502.3 36 79.0541 2097.6 30 81.07 4855.6 71 91.0541 9632 141 98.0599 3027 44 105.0701 2881.3 42 117.0572 2420.6 35 118.0651 43125 631 119.0731 45541.3 666 140.026 2702.4 39 154.0419 68221.8 999 197.084 5448.9 79 //