MassBank Record: HB000440

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Cyclizine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+

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

ACCESSION: HB000440
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Cyclizine
CH$NAME: 1-benzhydryl-4-methylpiperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22N2
CH$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
CH$LINK: CAS 82-92-8
CH$LINK: CHEBI 3994
CH$LINK: CHEMSPIDER 6470
CH$LINK: INCHIKEY UVKZSORBKUEBAZ-UHFFFAOYSA-N
CH$LINK: KEGG C06930
CH$LINK: PUBCHEM CID:6726

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.469 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1858
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0gb9-0900000000-ac35440cfc9f9ba356e4
PK$ANNOTATION: 65.0384 C5H5+ 1 65.0386 -3.32
  89.0386 C7H5+ 1 89.0386 0.51
  91.0542 C7H7+ 1 91.0542 -0.15
  115.0542 C9H7+ 1 115.0542 -0.18
  127.0545 C10H7+ 1 127.0542 2.2
  128.062 C10H8+ 1 128.0621 -0.38
  139.0543 C11H7+ 1 139.0542 0.88
  141.0698 C11H9+ 1 141.0699 -0.31
  150.0463 C12H6+ 1 150.0464 -0.5
  151.0543 C12H7+ 1 151.0542 0.32
  152.062 C12H8+ 1 152.0621 -0.38
  155.0602 C10H7N2+ 1 155.0604 -1.21
  164.0621 C13H8+ 1 164.0621 0.41
  165.0699 C13H9+ 1 165.0699 -0.15
  166.0774 C13H10+ 1 166.0777 -1.71
  167.0852 C13H11+ 1 167.0855 -1.69
  169.0646 C12H9O+ 1 169.0648 -1.25
  179.0604 C12H7N2+ 1 179.0604 -0.05
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0384 88295.2 11
  89.0386 29553.4 3
  91.0542 44164 5
  115.0542 748911.3 95
  127.0545 32661.4 4
  128.062 1088967.2 138
  139.0543 124610.1 15
  141.0698 708262.8 89
  150.0463 37948.8 4
  151.0543 252292.5 32
  152.062 6017588.5 763
  155.0602 73703.3 9
  164.0621 291440 36
  165.0699 7869705.5 999
  166.0774 925645.9 117
  167.0852 190043.6 24
  169.0646 124090.8 15
  179.0604 154513.4 19
//