ACCESSION: MSBNK-HBM4EU-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: INTERNAL_ID 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(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: KEGG C06930
CH$LINK: PUBCHEM CID:6726
CH$LINK: INCHIKEY UVKZSORBKUEBAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6470

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE60
AC$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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.11.3.1

PK$SPLASH: splash10-0gb9-0900000000-e882a42ab1d5dc2e509b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  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 9934.7 4
  65.0386 35954.5 16
  74.0157 3132.7 1
  78.0465 3595.1 1
  89.0386 12408.2 5
  91.0543 11752.7 5
  102.0466 12907.1 5
  115.0538 205117.3 91
  126.0458 14524 6
  127.0546 8436.3 3
  128.0618 293197.5 131
  139.0535 34765.8 15
  141.0693 181181 81
  150.0464 20353.4 9
  151.0542 10351.4 4
  152.0612 1687559.2 756
  155.0612 7034.7 3
  163.0543 12486.8 5
  164.0623 15347.6 6
  165.0697 2227764 999
  166.0782 201758.9 90
  167.0857 33890 15
  179.0598 23554.4 10
//