ACCESSION: MSBNK-HBM4EU-HB000460
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 185%; 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 185% (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$CHROMATOGRAPHY: RETENTION_TIME 7.673 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.1854
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-1900000000-6fc0000f2a1ae377d42c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -2.57
65.0384 C5H5+ 1 65.0386 -2.55
75.023 C6H3+ 1 75.0229 1.14
76.0306 C6H4+ 1 76.0308 -1.42
77.0385 C6H5+ 1 77.0386 -1.53
78.0463 C6H6+ 1 78.0464 -0.77
87.0228 C7H3+ 1 87.0229 -0.96
89.0385 C7H5+ 1 89.0386 -0.3
91.0542 C7H7+ 1 91.0542 -0.7
102.0464 C8H6+ 1 102.0464 0.32
105.0448 C6H5N2+ 1 105.0447 1.04
113.0385 C9H5+ 1 113.0386 -0.63
115.0542 C9H7+ 1 115.0542 0.14
125.0386 C10H5+ 1 125.0386 0.04
126.0464 C10H6+ 1 126.0464 0.1
127.0542 C10H7+ 1 127.0542 -0.31
128.0621 C10H8+ 1 128.0621 0.34
129.045 C8H5N2+ 1 129.0447 1.93
139.0542 C11H7+ 1 139.0542 0.11
141.0703 C11H9+ 1 141.0699 3.15
150.0464 C12H6+ 1 150.0464 0.27
151.0543 C12H7+ 1 151.0542 0.48
152.0621 C12H8+ 1 152.0621 0.08
155.0605 C10H7N2+ 1 155.0604 1.13
163.0543 C13H7+ 1 163.0542 0.24
164.0621 C13H8+ 1 164.0621 0.05
165.0699 C13H9+ 1 165.0699 0.15
169.0648 C12H9O+ 1 169.0648 0.1
179.0605 C12H7N2+ 1 179.0604 0.53
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
63.0228 7575.5 64
65.0384 11591 98
75.023 1397.8 11
76.0306 5197.2 44
77.0385 3309.3 28
78.0463 7677.2 65
87.0228 3489.9 29
89.0385 16380.5 138
91.0542 5499 46
102.0464 22658.6 191
105.0448 5177.6 43
113.0385 3516.1 29
115.0542 75316.4 638
125.0386 1852.8 15
126.0464 24688.3 209
127.0542 3878.1 32
128.0621 20992.2 177
129.045 1271.6 10
139.0542 33692.5 285
141.0703 2621.9 22
150.0464 18651.3 158
151.0543 19602.1 166
152.0621 42345.7 358
155.0605 4709.9 39
163.0543 35693.6 302
164.0621 45201.5 382
165.0699 117925.6 999
169.0648 9479 80
179.0605 12818.8 108
//
