MassBank Record: HB002772

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Cyclizine; LC-ESI-QFT; MS2; CE: CE60; R=17500; [M+H]+

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

ACCESSION: HB002772
RECORD_TITLE: Cyclizine; LC-ESI-QFT; MS2; CE: CE60; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: INTERNAL_ID 1

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(C1=CC=CC=C1)C1=CC=CC=C1
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$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.291 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0628
MS$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 2.11.3.1

PK$SPLASH: splash10-0gb9-0900000000-e882a42ab1d5dc2e509b
PK$ANNOTATION: 63.0233 C5H3+ 1 63.0229 6.22
  65.0386 C5H5+ 1 65.0386 1.05
  74.0157 C6H2+ 1 74.0151 8.23
  78.0465 C6H6+ 1 78.0464 0.66
  89.0386 C7H5+ 1 89.0386 -0.25
  91.0543 C7H7+ 1 91.0542 0.77
  102.0466 C8H6+ 1 102.0464 2.18
  115.0538 C9H7+ 1 115.0542 -3.8
  126.0458 C10H6+ 1 126.0464 -4.54
  127.0546 C10H7+ 1 127.0542 3.16
  128.0618 C10H8+ 1 128.0621 -1.78
  139.0535 C11H7+ 1 139.0542 -4.87
  141.0693 C11H9+ 1 141.0699 -3.81
  150.0464 C12H6+ 1 150.0464 0.16
  151.0542 C12H7+ 1 151.0542 -0.2
  152.0612 C12H8+ 1 152.0621 -5.31
  155.0612 C10H7N2+ 1 155.0604 5.63
  163.0543 C13H7+ 1 163.0542 0.64
  164.0623 C13H8+ 1 164.0621 1.72
  165.0697 C13H9+ 1 165.0699 -1.14
  166.0782 C13H10+ 1 166.0777 3.16
  167.0857 C13H11+ 1 167.0855 0.92
  179.0598 C12H7N2+ 1 179.0604 -3.41
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  63.0233 9934.7001953125 4.0
  65.0386 35954.5 16.0
  74.0157 3132.699951171875 1.0
  78.0465 3595.10009765625 1.0
  89.0386 12408.2001953125 5.0
  91.0543 11752.7001953125 5.0
  102.0466 12907.099609375 5.0
  115.0538 205117.0 91.0
  126.0458 14524.0 6.0
  127.0546 8436.2998046875 3.0
  128.0618 293198.0 131.0
  139.0535 34765.80078125 15.0
  141.0693 181181.0 81.0
  150.0464 20353.400390625 9.0
  151.0542 10351.400390625 4.0
  152.0612 1687560.0 756.0
  155.0612 7034.7001953125 3.0
  163.0543 12486.7998046875 5.0
  164.0623 15347.599609375 6.0
  165.0697 2227760.0 999.0
  166.0782 201759.0 90.0
  167.0857 33890.0 15.0
  179.0598 23554.400390625 10.0
//