ACCESSION: MSBNK-HBM4EU-HB000450
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 155%; 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 155% (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: splash10-014i-0900000000-2d74bd9a5d277e7086d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -2.75
65.0384 C5H5+ 1 65.0386 -2.44
76.0307 C6H4+ 1 76.0308 -0.22
77.0386 C6H5+ 1 77.0386 -0.07
78.0463 C6H6+ 1 78.0464 -0.8
89.0386 C7H5+ 1 89.0386 0.76
91.0542 C7H7+ 1 91.0542 -0.02
102.0464 C8H6+ 1 102.0464 0.28
105.0449 C6H5N2+ 1 105.0447 1.19
115.0542 C9H7+ 1 115.0542 0.11
126.0464 C10H6+ 1 126.0464 0.21
127.0542 C10H7+ 1 127.0542 -0.39
128.0621 C10H8+ 1 128.0621 0.15
139.0543 C11H7+ 1 139.0542 0.19
141.0699 C11H9+ 1 141.0699 0.16
150.0465 C12H6+ 1 150.0464 0.39
151.0543 C12H7+ 1 151.0542 0.3
152.062 C12H8+ 1 152.0621 -0.19
155.0602 C10H7N2+ 1 155.0604 -0.91
163.0543 C13H7+ 1 163.0542 0.36
164.0621 C13H8+ 1 164.0621 0.18
165.0699 C13H9+ 1 165.0699 0
166.0776 C13H10+ 1 166.0777 -0.46
169.0647 C12H9O+ 1 169.0648 -0.3
179.0604 C12H7N2+ 1 179.0604 0.33
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
63.0228 64852.9 9
65.0384 202762.2 30
76.0307 18897.8 2
77.0386 28298.7 4
78.0463 98350.5 14
89.0386 176612.1 26
91.0542 121384.7 18
102.0464 291885.3 44
105.0449 38900.4 5
115.0542 1807452.4 274
126.0464 356219.7 54
127.0542 73036.8 11
128.0621 1231403.6 187
139.0543 525859.2 79
141.0699 343113.3 52
150.0465 228512.5 34
151.0543 524712.1 79
152.062 3781634 574
155.0602 105039.2 15
163.0543 372975.1 56
164.0621 960108.1 145
165.0699 6577816 999
166.0776 113587.9 17
169.0647 272425.8 41
179.0604 313443.2 47
//
