MassBank Record: HB002773

Home Search Record Index Data Privacy Imprint

Cyclizine; LC-ESI-QFT; MS2; CE: CE75; R=17500; [M+H]+

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

ACCESSION: HB002773
RECORD_TITLE: Cyclizine; LC-ESI-QFT; MS2; CE: CE75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE75
AC$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$SPLASH: splash10-014i-0900000000-08c77f60e95b3dcdfeea
PK$ANNOTATION: 50.0156 C4H2+ 1 50.0151 9.05
  51.0234 C4H3+ 1 51.0229 9.47
  62.0152 C5H2+ 1 62.0151 0.84
  63.0233 C5H3+ 1 63.0229 6.04
  65.0386 C5H5+ 1 65.0386 0.91
  74.0151 C6H2+ 1 74.0151 0.15
  75.0232 C6H3+ 1 75.0229 3.54
  76.0306 C6H4+ 1 76.0308 -1.72
  78.0465 C6H6+ 1 78.0464 1.19
  87.0235 C7H3+ 1 87.0229 6.78
  89.0385 C7H5+ 1 89.0386 -0.76
  91.0543 C7H7+ 1 91.0542 1
  102.0466 C8H6+ 1 102.0464 1.98
  105.0448 C6H5N2+ 1 105.0447 0.71
  113.0389 C9H5+ 1 113.0386 2.59
  115.0538 C9H7+ 1 115.0542 -3.91
  126.0458 C10H6+ 1 126.0464 -4.41
  127.0533 C10H7+ 1 127.0542 -7.45
  128.0618 C10H8+ 1 128.0621 -1.64
  139.0535 C11H7+ 1 139.0542 -4.9
  140.0623 C11H8+ 1 140.0621 1.52
  141.0693 C11H9+ 1 141.0699 -4.34
  150.0468 C12H6+ 1 150.0464 2.57
  151.0542 C12H7+ 1 151.0542 -0.11
  152.0613 C12H8+ 1 152.0621 -4.89
  155.0594 C10H7N2+ 1 155.0604 -6.1
  163.0543 C13H7+ 1 163.0542 0.72
  164.0625 C13H8+ 1 164.0621 2.93
  165.0698 C13H9+ 1 165.0699 -0.64
  166.0785 C13H10+ 1 166.0777 4.83
  179.0603 C12H7N2+ 1 179.0604 -0.4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0156 3052.699951171875 2.0
  51.0234 6108.60009765625 4.0
  62.0152 4249.2998046875 3.0
  63.0233 30487.5 22.0
  65.0386 64157.1015625 48.0
  74.0151 4690.39990234375 3.0
  75.0232 5475.7001953125 4.0
  76.0306 5209.89990234375 3.0
  78.0465 29310.30078125 21.0
  87.0235 6173.60009765625 4.0
  89.0385 48606.8984375 36.0
  91.0543 35346.0 26.0
  102.0466 70758.703125 53.0
  105.0448 3437.39990234375 2.0
  113.0389 9168.900390625 6.0
  115.0538 426045.0 319.0
  126.0458 89559.0 67.0
  127.0533 13518.5 10.0
  128.0618 249735.0 187.0
  139.0535 124500.0 93.0
  140.0623 8113.60009765625 6.0
  141.0693 71499.1015625 53.0
  150.0468 53724.30078125 40.0
  151.0542 12529.900390625 9.0
  152.0613 795223.0 596.0
  155.0594 12174.900390625 9.0
  163.0543 76984.3984375 57.0
  164.0625 26507.69921875 19.0
  165.0698 1331530.0 999.0
  166.0785 23904.0 17.0
  179.0603 33206.8984375 24.0
//