ACCESSION: MSBNK-HBM4EU-HB000443
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 140%; 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: KEGG C06930
CH$LINK: PUBCHEM CID:6726
CH$LINK: INCHIKEY UVKZSORBKUEBAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6470

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0gb9-0900000000-a928b62b4dc5969e5576
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.96
  65.0384 C5H5+ 1 65.0386 -2.33
  78.0464 C6H6+ 1 78.0464 0.13
  89.0387 C7H5+ 1 89.0386 1.28
  91.0542 C7H7+ 1 91.0542 -0.53
  102.0465 C8H6+ 1 102.0464 0.87
  115.0543 C9H7+ 1 115.0542 0.27
  126.0464 C10H6+ 1 126.0464 0.08
  127.0544 C10H7+ 1 127.0542 1.1
  128.0621 C10H8+ 1 128.0621 0.2
  139.0542 C11H7+ 1 139.0542 0.15
  141.0699 C11H9+ 1 141.0699 -0.07
  150.0464 C12H6+ 1 150.0464 0.12
  151.0543 C12H7+ 1 151.0542 0.62
  152.0621 C12H8+ 1 152.0621 0.02
  155.0603 C10H7N2+ 1 155.0604 -0.5
  163.0546 C13H7+ 1 163.0542 2.12
  164.0621 C13H8+ 1 164.0621 0.45
  165.0699 C13H9+ 1 165.0699 0.37
  166.0777 C13H10+ 1 166.0777 0.01
  167.085 C13H11+ 1 167.0855 -3.45
  169.0647 C12H9O+ 1 169.0648 -0.44
  179.0605 C12H7N2+ 1 179.0604 0.51
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  63.0228 17613.7 2
  65.0384 130306.1 20
  78.0464 42308 6
  89.0387 46975.5 7
  91.0542 80411.1 12
  102.0465 116972.2 17
  115.0543 1168346.9 179
  126.0464 108719.5 16
  127.0544 46946.2 7
  128.0621 1106591.2 169
  139.0542 262599.3 40
  141.0699 482998.7 74
  150.0464 105255 16
  151.0543 292627.7 44
  152.0621 4371632.5 671
  155.0603 77236.6 11
  163.0546 102223.2 15
  164.0621 532853.3 81
  165.0699 6503208.5 999
  166.0777 362400.1 55
  167.085 25272.9 3
  169.0647 140114.5 21
  179.0605 177447 27
//