MassBank Record: HB000438

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Cyclizine; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+

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

ACCESSION: HB000438
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 115%; 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$EXACT_MASS: 266.1783
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$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$SPLASH: splash10-0gb9-0900000000-89b820bafef3700c3600
PK$ANNOTATION: 65.0384 C5H5+ 1 65.0386 -2.73
  89.0386 C7H5+ 1 89.0386 -0.09
  91.0541 C7H7+ 1 91.0542 -0.99
  115.0542 C9H7+ 1 115.0542 0.02
  127.0541 C10H7+ 1 127.0542 -0.68
  128.062 C10H8+ 1 128.0621 -0.03
  139.0543 C11H7+ 1 139.0542 0.22
  141.0699 C11H9+ 1 141.0699 0.23
  150.0464 C12H6+ 1 150.0464 -0.09
  151.0544 C12H7+ 1 151.0542 0.82
  152.0621 C12H8+ 1 152.0621 0.02
  155.0601 C10H7N2+ 1 155.0604 -1.6
  164.0621 C13H8+ 1 164.0621 0.6
  165.0699 C13H9+ 1 165.0699 0.22
  166.0775 C13H10+ 1 166.0777 -1.34
  167.0854 C13H11+ 1 167.0855 -0.59
  169.0647 C12H9O+ 1 169.0648 -0.25
  179.0604 C12H7N2+ 1 179.0604 0.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0384 42374.3984375 7.0
  89.0386 11530.599609375 2.0
  91.0541 10988.7998046875 1.0
  115.0542 278039.0 50.0
  127.0541 9886.900390625 1.0
  128.062 635294.0 114.0
  139.0543 34870.69921875 6.0
  141.0699 522898.0 94.0
  150.0464 13420.599609375 2.0
  151.0544 161740.0 29.0
  152.0621 4667920.0 840.0
  155.0601 31932.0 5.0
  164.0621 84467.296875 15.0
  165.0699 5549160.0 999.0
  166.0775 1038120.0 186.0
  167.0854 359883.0 64.0
  169.0647 100462.0 18.0
  179.0604 124375.0 22.0
//