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$EXACT_MASS: 266.1783
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$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 88295.203125 11.0
  89.0386 29553.400390625 3.0
  91.0542 44164.0 5.0
  115.0542 748911.0 95.0
  127.0545 32661.400390625 4.0
  128.062 1088970.0 138.0
  139.0543 124610.0 15.0
  141.0698 708263.0 89.0
  150.0463 37948.80078125 4.0
  151.0543 252292.0 32.0
  152.062 6017590.0 763.0
  155.0602 73703.296875 9.0
  164.0621 291440.0 36.0
  165.0699 7869710.0 999.0
  166.0774 925646.0 117.0
  167.0852 190044.0 24.0
  169.0646 124091.0 15.0
  179.0604 154513.0 19.0
//