ACCESSION: MSBNK-HBM4EU-HB000445
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150% (nominal)
AC$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$SPLASH: splash10-014i-0900000000-07fcc6a2ff41c754b3a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.84
  65.0384 C5H5+ 1 65.0386 -2.09
  77.0386 C6H5+ 1 77.0386 0.58
  78.0464 C6H6+ 1 78.0464 -0.26
  89.0386 C7H5+ 1 89.0386 0.6
  91.0543 C7H7+ 1 91.0542 0.64
  102.0464 C8H6+ 1 102.0464 0.43
  115.0543 C9H7+ 1 115.0542 0.47
  126.0465 C10H6+ 1 126.0464 0.81
  127.0542 C10H7+ 1 127.0542 0.14
  128.0621 C10H8+ 1 128.0621 0.56
  139.0543 C11H7+ 1 139.0542 0.59
  141.07 C11H9+ 1 141.0699 0.58
  150.0464 C12H6+ 1 150.0464 0.32
  151.0544 C12H7+ 1 151.0542 0.82
  152.0621 C12H8+ 1 152.0621 0.32
  155.0604 C10H7N2+ 1 155.0604 0.48
  163.0544 C13H7+ 1 163.0542 0.9
  164.0622 C13H8+ 1 164.0621 0.82
  165.07 C13H9+ 1 165.0699 0.46
  169.0649 C12H9O+ 1 169.0648 0.73
  179.0604 C12H7N2+ 1 179.0604 0.34
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.0228 25154 6
  65.0384 113851.3 28
  77.0386 18656.6 4
  78.0464 43580.9 10
  89.0386 62547.7 15
  91.0543 61827.2 15
  102.0464 135038.3 33
  115.0543 1002178.8 249
  126.0465 146091.4 36
  127.0542 37294.8 9
  128.0621 747805.1 186
  139.0543 276285.3 68
  141.07 247691 61
  150.0464 107775.5 26
  151.0544 265732.5 66
  152.0621 2342837.5 584
  155.0604 44327.6 11
  163.0544 144754.7 36
  164.0622 470029.3 117
  165.07 4006059.5 999
  169.0649 127099.4 31
  179.0604 156195.6 38
//