MassBank Record: ET010003



 CLC_301.1468_14.3; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET010003
RECORD_TITLE: CLC_301.1468_14.3; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 100

CH$NAME: CLC_301.1468_14.3 CH$NAME: Chlorcyclizine CH$NAME: 1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C18H21ClN2 CH$EXACT_MASS: 300.1393 CH$SMILES: CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 CH$IUPAC: InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 CH$LINK: CAS 82-93-9 CH$LINK: PUBCHEM CID:2710 CH$LINK: INCHIKEY WFNAKBGANONZEQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2609
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$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 14.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 301.1468 MS$FOCUSED_ION: PRECURSOR_M/Z 301.1466 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$SPLASH: splash10-014i-0920000000-587c135265c1fbd939db PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0653 C4H8N+ 1 70.0651 2.49 99.0918 C5H11N2+ 1 99.0917 1.67 115.0541 C9H7+ 1 115.0542 -0.84 139.0536 C11H7+ 1 139.0542 -4.79 163.0536 C13H7+ 1 163.0542 -3.84 164.0625 C13H8+ 1 164.0621 2.67 165.0702 C13H9+ 1 165.0699 1.84 166.0779 C13H10+ 1 166.0777 1.07 183.0805 C10H14ClN+ 1 183.0809 -2.12 193.0762 C13H9N2+ 1 193.076 0.91 199.0309 C13H8Cl+ 1 199.0309 -0.07 201.0466 C13H10Cl+ 1 201.0466 0.03 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 70.0653 64229.5 1 99.0918 113872.8 2 115.0541 76526.1 1 139.0536 95536.9 2 163.0536 68337.4 1 164.0625 72009.8 1 165.0702 18763498 393 166.0779 47600128 999 183.0805 2153203 45 193.0762 1421231.8 29 199.0309 608343.6 12 201.0466 16220552 340 //