ACCESSION: MSBNK-HBM4EU-HB000448
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 145%; 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 145% (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$CHROMATOGRAPHY: RETENTION_TIME 7.484 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.1857
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: splash10-0gb9-0900000000-f0a9fc25ff8f07e523f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -2.45
65.0384 C5H5+ 1 65.0386 -3.26
76.0307 C6H4+ 1 76.0308 -0.42
78.0464 C6H6+ 1 78.0464 -0.41
89.0386 C7H5+ 1 89.0386 0.08
91.0543 C7H7+ 1 91.0542 0.4
102.0464 C8H6+ 1 102.0464 0.06
115.0542 C9H7+ 1 115.0542 -0.29
126.0463 C10H6+ 1 126.0464 -0.64
127.0542 C10H7+ 1 127.0542 -0.09
128.062 C10H8+ 1 128.0621 -0.2
139.0542 C11H7+ 1 139.0542 -0.25
141.0699 C11H9+ 1 141.0699 -0.16
150.0465 C12H6+ 1 150.0464 0.69
151.0542 C12H7+ 1 151.0542 -0.01
152.062 C12H8+ 1 152.0621 -0.49
155.0604 C10H7N2+ 1 155.0604 0.47
163.0544 C13H7+ 1 163.0542 1.01
164.062 C13H8+ 1 164.0621 -0.1
165.0698 C13H9+ 1 165.0699 -0.37
166.0777 C13H10+ 1 166.0777 -0.18
167.0853 C13H11+ 1 167.0855 -1.18
169.0647 C12H9O+ 1 169.0648 -0.39
179.0603 C12H7N2+ 1 179.0604 -0.44
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
63.0228 28848.9 3
65.0384 179773.5 22
76.0307 23136.4 2
78.0464 49116.7 6
89.0386 123076.4 15
91.0543 93448.5 11
102.0464 193188 24
115.0542 1662230 207
126.0463 174136.5 21
127.0542 38812.4 4
128.062 1423702.2 177
139.0542 406992.5 50
141.0699 487329.6 60
150.0465 140538.5 17
151.0542 440490.9 54
152.062 5001658.5 623
155.0604 81640.1 10
163.0544 225470.8 28
164.062 799400.6 99
165.0698 8016615.5 999
166.0777 298378.2 37
167.0853 34265.6 4
169.0647 208789 26
179.0603 263216 32
//
