MassBank Record: HB000431

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Cyclizine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+

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

ACCESSION: HB000431
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 7.485 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1856
MS$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$SPLASH: splash10-0gb9-0900000000-5e39912cbcc2e67eef9f
PK$ANNOTATION: 65.0385 C5H5+ 1 65.0386 -0.61
  70.0648 C4H8N+ 1 70.0651 -4
  115.0543 C9H7+ 1 115.0542 0.94
  128.0621 C10H8+ 1 128.0621 0.34
  141.0699 C11H9+ 1 141.0699 0.36
  151.0543 C12H7+ 1 151.0542 0.57
  152.0621 C12H8+ 1 152.0621 0.08
  164.0622 C13H8+ 1 164.0621 1.13
  165.07 C13H9+ 1 165.0699 0.58
  166.0776 C13H10+ 1 166.0777 -0.34
  167.0854 C13H11+ 1 167.0855 -0.5
  169.0648 C12H9O+ 1 169.0648 -0.16
  179.0605 C12H7N2+ 1 179.0604 0.61
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0385 7041.39990234375 1.0
  70.0648 9093.5 2.0
  115.0543 66721.203125 17.0
  128.0621 273637.0 71.0
  141.0699 287396.0 74.0
  151.0543 130692.0 34.0
  152.0621 3739960.0 973.0
  164.0622 11552.400390625 3.0
  165.07 3836140.0 999.0
  166.0776 1198130.0 312.0
  167.0854 1158510.0 301.0
  169.0648 63202.8984375 16.0
  179.0605 98075.296875 25.0
//