MassBank Record: HB000458

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Cyclizine; LC-ESI-ITFT; MS2; CE: 175%; R=15000; [M+H]+

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

ACCESSION: HB000458
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 175%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 175% (nominal)
AC$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$SPLASH: splash10-014i-0900000000-1e83bbc517ea74e610d2
PK$ANNOTATION: 63.0227 C5H3+ 1 63.0229 -3.24
  65.0384 C5H5+ 1 65.0386 -2.67
  75.023 C6H3+ 1 75.0229 0.63
  76.0307 C6H4+ 1 76.0308 -0.81
  77.0385 C6H5+ 1 77.0386 -0.44
  78.0463 C6H6+ 1 78.0464 -0.67
  87.023 C7H3+ 1 87.0229 1.05
  89.0386 C7H5+ 1 89.0386 0.13
  91.0542 C7H7+ 1 91.0542 -0.78
  102.0464 C8H6+ 1 102.0464 0.02
  105.0449 C6H5N2+ 1 105.0447 1.33
  113.0387 C9H5+ 1 113.0386 0.85
  115.0543 C9H7+ 1 115.0542 0.27
  125.0386 C10H5+ 1 125.0386 0.23
  126.0464 C10H6+ 1 126.0464 -0.14
  127.0543 C10H7+ 1 127.0542 0.41
  128.0621 C10H8+ 1 128.0621 0.34
  129.0447 C8H5N2+ 1 129.0447 0.15
  138.0466 C11H6+ 1 138.0464 1.65
  139.0542 C11H7+ 1 139.0542 0
  141.0699 C11H9+ 1 141.0699 0.34
  150.0464 C12H6+ 1 150.0464 -0.03
  151.0543 C12H7+ 1 151.0542 0.38
  152.0621 C12H8+ 1 152.0621 0.08
  155.0602 C10H7N2+ 1 155.0604 -1.24
  163.0543 C13H7+ 1 163.0542 0.52
  164.0621 C13H8+ 1 164.0621 0.42
  165.0699 C13H9+ 1 165.0699 0.24
  169.0647 C12H9O+ 1 169.0648 -0.35
  179.0605 C12H7N2+ 1 179.0604 0.45
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  63.0227 6567.39990234375 31.0
  65.0384 12381.2998046875 60.0
  75.023 1373.9000244140625 6.0
  76.0307 3757.0 18.0
  77.0385 4989.89990234375 24.0
  78.0463 8695.7001953125 42.0
  87.023 2066.199951171875 10.0
  89.0386 17572.900390625 85.0
  91.0542 7665.0 37.0
  102.0464 27450.400390625 133.0
  105.0449 6037.7998046875 29.0
  113.0387 3250.5 15.0
  115.0543 106264.0 515.0
  125.0386 2322.10009765625 11.0
  126.0464 29661.099609375 143.0
  127.0543 5310.10009765625 25.0
  128.0621 39925.8984375 193.0
  129.0447 2262.39990234375 10.0
  138.0466 1765.300048828125 8.0
  139.0542 39678.5 192.0
  141.0699 5531.60009765625 26.0
  150.0464 18795.599609375 91.0
  151.0543 27940.400390625 135.0
  152.0621 94255.3984375 457.0
  155.0602 5035.39990234375 24.0
  163.0543 34324.19921875 166.0
  164.0621 55270.69921875 268.0
  165.0699 205952.0 999.0
  169.0647 11735.900390625 56.0
  179.0605 17494.19921875 84.0
//