MassBank Record: HB000441

Home Search Record Index Data Privacy Imprint

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$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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 29597.6 14
  77.0386 3931 1
  89.0385 12581.1 6
  91.0542 14219.7 6
  102.0465 17809.4 8
  115.0542 246215.8 118
  126.0463 16648 7
  127.0541 10790 5
  128.0621 304404.6 146
  139.0542 42739.4 20
  141.0699 176444 84
  150.0463 17783.4 8
  151.0543 77241.6 37
  152.062 1527060.9 733
  155.0602 19958.1 9
  163.0544 11571.1 5
  164.0621 94434.2 45
  165.0699 2081148.9 999
  166.077 212397.4 101
  167.0851 28836.9 13
  169.0647 38396.5 18
  179.0604 40748.4 19
//