MassBank Record: HB000441

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Cyclizine; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+

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

ACCESSION: HB000441
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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 7.482 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$SPLASH: splash10-0gb9-0900000000-98445bce1060f41d5758
PK$ANNOTATION: 65.0384 C5H5+ 1 65.0386 -2.33
  77.0386 C6H5+ 1 77.0386 0.68
  89.0385 C7H5+ 1 89.0386 -1.12
  91.0542 C7H7+ 1 91.0542 -0.2
  102.0465 C8H6+ 1 102.0464 0.8
  115.0542 C9H7+ 1 115.0542 0.13
  126.0463 C10H6+ 1 126.0464 -0.89
  127.0541 C10H7+ 1 127.0542 -0.76
  128.0621 C10H8+ 1 128.0621 0.09
  139.0542 C11H7+ 1 139.0542 -0.07
  141.0699 C11H9+ 1 141.0699 0.04
  150.0463 C12H6+ 1 150.0464 -0.8
  151.0543 C12H7+ 1 151.0542 0.42
  152.062 C12H8+ 1 152.0621 -0.08
  155.0602 C10H7N2+ 1 155.0604 -1.09
  163.0544 C13H7+ 1 163.0542 1.18
  164.0621 C13H8+ 1 164.0621 0.54
  165.0699 C13H9+ 1 165.0699 0.18
  166.077 C13H10+ 1 166.0777 -4.49
  167.0851 C13H11+ 1 167.0855 -2.35
  169.0647 C12H9O+ 1 169.0648 -0.53
  179.0604 C12H7N2+ 1 179.0604 0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0384 29597.599609375 14.0
  77.0386 3931.0 1.0
  89.0385 12581.099609375 6.0
  91.0542 14219.7001953125 6.0
  102.0465 17809.400390625 8.0
  115.0542 246216.0 118.0
  126.0463 16648.0 7.0
  127.0541 10790.0 5.0
  128.0621 304405.0 146.0
  139.0542 42739.3984375 20.0
  141.0699 176444.0 84.0
  150.0463 17783.400390625 8.0
  151.0543 77241.6015625 37.0
  152.062 1527060.0 733.0
  155.0602 19958.099609375 9.0
  163.0544 11571.099609375 5.0
  164.0621 94434.203125 45.0
  165.0699 2081150.0 999.0
  166.077 212397.0 101.0
  167.0851 28836.900390625 13.0
  169.0647 38396.5 18.0
  179.0604 40748.3984375 19.0
//