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MassBank Record: MSBNK-Eawag_Additional_Specs-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)

ACCESSION: MSBNK-Eawag_Additional_Specs-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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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
CH$LINK: COMPTOX DTXSID9048011

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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
//

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