MassBank Record: HB000451

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Cyclizine; LC-ESI-ITFT; MS2; CE: 160%; R=15000; [M+H]+

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

ACCESSION: HB000451
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 160%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 160% (nominal)
AC$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 7.682 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$SPLASH: splash10-014i-0900000000-ff0d8839d6a68444b0fa
PK$ANNOTATION: 63.0227 C5H3+ 1 63.0229 -2.8
  65.0384 C5H5+ 1 65.0386 -2.78
  75.0227 C6H3+ 1 75.0229 -2.83
  76.0308 C6H4+ 1 76.0308 -0.02
  77.0385 C6H5+ 1 77.0386 -0.66
  78.0464 C6H6+ 1 78.0464 -0.41
  89.0386 C7H5+ 1 89.0386 -0.02
  91.0543 C7H7+ 1 91.0542 0.33
  102.0464 C8H6+ 1 102.0464 0.31
  105.0448 C6H5N2+ 1 105.0447 0.8
  115.0542 C9H7+ 1 115.0542 0.07
  125.039 C10H5+ 1 125.0386 3.07
  126.0464 C10H6+ 1 126.0464 0.34
  127.0543 C10H7+ 1 127.0542 0.59
  128.0621 C10H8+ 1 128.0621 0.06
  139.0543 C11H7+ 1 139.0542 0.17
  141.0699 C11H9+ 1 141.0699 -0.16
  150.0465 C12H6+ 1 150.0464 0.6
  151.0543 C12H7+ 1 151.0542 0.3
  152.062 C12H8+ 1 152.0621 -0.11
  155.0602 C10H7N2+ 1 155.0604 -0.84
  163.0543 C13H7+ 1 163.0542 0.61
  164.0621 C13H8+ 1 164.0621 0.43
  165.0699 C13H9+ 1 165.0699 0.07
  166.0774 C13H10+ 1 166.0777 -1.58
  169.0649 C12H9O+ 1 169.0648 0.42
  179.0604 C12H7N2+ 1 179.0604 -0.03
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  63.0227 4146.5 11
  65.0384 13764.2 37
  75.0227 1213.3 3
  76.0308 1776.6 4
  77.0385 2470.6 6
  78.0464 7103 19
  89.0386 13050.4 35
  91.0543 9232.8 25
  102.0464 21003.2 57
  105.0448 4473.7 12
  115.0542 121881.7 331
  125.039 1819.5 4
  126.0464 26606.7 72
  127.0543 5360.9 14
  128.0621 67005.9 182
  139.0543 40655.9 110
  141.0699 16895.1 45
  150.0465 16577.2 45
  151.0543 35195.3 95
  152.062 191234.8 520
  155.0602 7123.3 19
  163.0543 29052.1 79
  164.0621 61472.6 167
  165.0699 367135.2 999
  166.0774 5991.4 16
  169.0649 16239.5 44
  179.0604 19245.7 52
//