MassBank Record: HB000455

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Cyclizine; LC-ESI-ITFT; MS2; CE: 180%; R=15000; [M+H]+

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

ACCESSION: HB000455
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 180%; 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$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$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: CHEMSPIDER 6470
CH$LINK: INCHIKEY UVKZSORBKUEBAZ-UHFFFAOYSA-N
CH$LINK: KEGG C06930
CH$LINK: PUBCHEM CID:6726

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$MASS_SPECTROMETRY: COLLISION_ENERGY 180% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 7.682 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-014i-0900000000-f83379976a0396ce09c4
PK$ANNOTATION: 63.0227 C5H3+ 1 63.0229 -3.53
  65.0384 C5H5+ 1 65.0386 -2.9
  75.0228 C6H3+ 1 75.0229 -1.1
  76.0307 C6H4+ 1 76.0308 -1.22
  77.0385 C6H5+ 1 77.0386 -0.56
  78.0464 C6H6+ 1 78.0464 0.17
  87.0231 C7H3+ 1 87.0229 2.44
  89.0386 C7H5+ 1 89.0386 0.16
  91.0542 C7H7+ 1 91.0542 -0.51
  102.0464 C8H6+ 1 102.0464 0.24
  105.0446 C6H5N2+ 1 105.0447 -1.02
  113.0385 C9H5+ 1 113.0386 -0.85
  115.0542 C9H7+ 1 115.0542 0
  125.0386 C10H5+ 1 125.0386 0.57
  126.0464 C10H6+ 1 126.0464 0.34
  127.0545 C10H7+ 1 127.0542 1.79
  128.0621 C10H8+ 1 128.0621 0.42
  139.0543 C11H7+ 1 139.0542 0.17
  141.0698 C11H9+ 1 141.0699 -0.7
  150.0464 C12H6+ 1 150.0464 0.09
  151.0543 C12H7+ 1 151.0542 0.8
  152.062 C12H8+ 1 152.0621 -0.21
  155.0604 C10H7N2+ 1 155.0604 -0.06
  163.0543 C13H7+ 1 163.0542 0.61
  164.0621 C13H8+ 1 164.0621 0.06
  165.0699 C13H9+ 1 165.0699 0.25
  169.0646 C12H9O+ 1 169.0648 -0.84
  179.0604 C12H7N2+ 1 179.0604 0.22
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  63.0227 6834.9 47
  65.0384 10976.9 75
  75.0228 1311.3 9
  76.0307 2857.5 19
  77.0385 2913.2 20
  78.0464 7297 50
  87.0231 3207.1 22
  89.0386 15945.4 109
  91.0542 6283.4 43
  102.0464 20966.3 144
  105.0446 5064.2 34
  113.0385 2961.6 20
  115.0542 84003.3 578
  125.0386 1926 13
  126.0464 23744.6 163
  127.0545 4644.7 32
  128.0621 29438.1 202
  139.0543 34006.6 234
  141.0698 3675.9 25
  150.0464 15821.6 109
  151.0543 21127.5 145
  152.062 60986.4 420
  155.0604 4334.3 29
  163.0543 32263.6 222
  164.0621 47119.4 324
  165.0699 144954.2 999
  169.0646 8941.4 61
  179.0604 12530.5 86
//