MassBank Record: HB000460

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Cyclizine; LC-ESI-ITFT; MS2; CE: 185%; R=15000; [M+H]+

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

ACCESSION: HB000460
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 185%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 185% (nominal)
AC$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 7.673 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1854
MS$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$SPLASH: splash10-014i-1900000000-6fc0000f2a1ae377d42c
PK$ANNOTATION: 63.0228 C5H3+ 1 63.0229 -2.57
  65.0384 C5H5+ 1 65.0386 -2.55
  75.023 C6H3+ 1 75.0229 1.14
  76.0306 C6H4+ 1 76.0308 -1.42
  77.0385 C6H5+ 1 77.0386 -1.53
  78.0463 C6H6+ 1 78.0464 -0.77
  87.0228 C7H3+ 1 87.0229 -0.96
  89.0385 C7H5+ 1 89.0386 -0.3
  91.0542 C7H7+ 1 91.0542 -0.7
  102.0464 C8H6+ 1 102.0464 0.32
  105.0448 C6H5N2+ 1 105.0447 1.04
  113.0385 C9H5+ 1 113.0386 -0.63
  115.0542 C9H7+ 1 115.0542 0.14
  125.0386 C10H5+ 1 125.0386 0.04
  126.0464 C10H6+ 1 126.0464 0.1
  127.0542 C10H7+ 1 127.0542 -0.31
  128.0621 C10H8+ 1 128.0621 0.34
  129.045 C8H5N2+ 1 129.0447 1.93
  139.0542 C11H7+ 1 139.0542 0.11
  141.0703 C11H9+ 1 141.0699 3.15
  150.0464 C12H6+ 1 150.0464 0.27
  151.0543 C12H7+ 1 151.0542 0.48
  152.0621 C12H8+ 1 152.0621 0.08
  155.0605 C10H7N2+ 1 155.0604 1.13
  163.0543 C13H7+ 1 163.0542 0.24
  164.0621 C13H8+ 1 164.0621 0.05
  165.0699 C13H9+ 1 165.0699 0.15
  169.0648 C12H9O+ 1 169.0648 0.1
  179.0605 C12H7N2+ 1 179.0604 0.53
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.0228 7575.5 64.0
  65.0384 11591.0 98.0
  75.023 1397.800048828125 11.0
  76.0306 5197.2001953125 44.0
  77.0385 3309.300048828125 28.0
  78.0463 7677.2001953125 65.0
  87.0228 3489.89990234375 29.0
  89.0385 16380.5 138.0
  91.0542 5499.0 46.0
  102.0464 22658.599609375 191.0
  105.0448 5177.60009765625 43.0
  113.0385 3516.10009765625 29.0
  115.0542 75316.3984375 638.0
  125.0386 1852.800048828125 15.0
  126.0464 24688.30078125 209.0
  127.0542 3878.10009765625 32.0
  128.0621 20992.19921875 177.0
  129.045 1271.5999755859375 10.0
  139.0542 33692.5 285.0
  141.0703 2621.89990234375 22.0
  150.0464 18651.30078125 158.0
  151.0543 19602.099609375 166.0
  152.0621 42345.69921875 358.0
  155.0605 4709.89990234375 39.0
  163.0543 35693.6015625 302.0
  164.0621 45201.5 382.0
  165.0699 117926.0 999.0
  169.0648 9479.0 80.0
  179.0605 12818.7998046875 108.0
//