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MassBank Record: MSBNK-Eawag-EQ308404

Meclozine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ308404
RECORD_TITLE: Meclozine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3084

CH$NAME: Meclozine
CH$NAME: Meclizine
CH$NAME: 1-[(4-chlorophenyl)-phenyl-methyl]-4-(3-methylbenzyl)piperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H27ClN2
CH$EXACT_MASS: 390.18628
CH$SMILES: Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4cccc(c4)C
CH$IUPAC: InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3
CH$LINK: CAS 569-65-3
CH$LINK: KEGG C07116
CH$LINK: PUBCHEM CID:4034
CH$LINK: INCHIKEY OCJYIGYOJCODJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3894
CH$LINK: COMPTOX DTXSID0023242

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.1956
MS$FOCUSED_ION: PRECURSOR_M/Z 391.1936
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0gb9-0940000000-38b1d47fb87eb43db9bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0703 C8H9+ 1 105.0699 3.93
  163.0549 C13H7+ 1 163.0542 4.13
  165.0707 C13H9+ 1 165.0699 4.68
  166.0784 C13H10+ 1 166.0777 4.26
  183.0812 C10H14ClN+ 1 183.0809 1.7
  189.1392 C12H17N2+ 1 189.1386 2.99
  193.0768 C13H9N2+ 1 193.076 4.22
  199.0318 C13H8Cl+ 1 199.0309 4.3
  201.0473 C13H10Cl+ 1 201.0466 3.66
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  105.0703 3843580.8 18
  163.0549 512194 2
  165.0707 69091932.4 336
  166.0784 205384975.3 999
  183.0812 14974754.8 72
  189.1392 244819.5 1
  193.0768 7552806.1 36
  199.0318 2375881 11
  201.0473 151316954.8 736
//

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