ACCESSION: MSBNK-HBM4EU-HB000456
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 165%; 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 165% (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-0900000000-5ad04c222244adc37012
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -3.66
65.0384 C5H5+ 1 65.0386 -2.9
75.0229 C6H3+ 1 75.0229 -0.08
76.0307 C6H4+ 1 76.0308 -0.71
77.0386 C6H5+ 1 77.0386 0.35
78.0463 C6H6+ 1 78.0464 -1.55
87.0225 C7H3+ 1 87.0229 -4.56
89.0385 C7H5+ 1 89.0386 -0.47
91.0541 C7H7+ 1 91.0542 -0.95
102.0464 C8H6+ 1 102.0464 -0.13
105.0447 C6H5N2+ 1 105.0447 -0.34
113.0384 C9H5+ 1 113.0386 -1.44
115.0542 C9H7+ 1 115.0542 -0.19
125.0387 C10H5+ 1 125.0386 0.84
126.0464 C10H6+ 1 126.0464 -0.32
127.0542 C10H7+ 1 127.0542 -0.49
128.062 C10H8+ 1 128.0621 -0.25
129.0449 C8H5N2+ 1 129.0447 0.98
138.0468 C11H6+ 1 138.0464 2.75
139.0542 C11H7+ 1 139.0542 -0.44
141.0698 C11H9+ 1 141.0699 -0.74
150.0464 C12H6+ 1 150.0464 0.17
151.0543 C12H7+ 1 151.0542 0.28
152.062 C12H8+ 1 152.0621 -0.32
155.0602 C10H7N2+ 1 155.0604 -0.94
163.0543 C13H7+ 1 163.0542 0.33
164.062 C13H8+ 1 164.0621 -0.04
165.0698 C13H9+ 1 165.0699 -0.22
169.0647 C12H9O+ 1 169.0648 -0.62
179.0603 C12H7N2+ 1 179.0604 -0.32
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
63.0227 7789.2 23
65.0384 15178.3 45
75.0229 1786.4 5
76.0307 2410 7
77.0386 3652 10
78.0463 9201.8 27
87.0225 1925.5 5
89.0385 16731.3 50
91.0541 7812.9 23
102.0464 27410.7 81
105.0447 5733.7 17
113.0384 2417.1 7
115.0542 125426.4 375
125.0387 2790.1 8
126.0464 29575 88
127.0542 5965.8 17
128.062 62263.9 186
129.0449 2305.6 6
138.0468 1311.7 3
139.0542 49113.4 146
141.0698 15070.5 45
150.0464 19909.2 59
151.0543 35160.3 105
152.062 167636.2 501
155.0602 6936 20
163.0543 34247.7 102
164.062 64261.1 192
165.0698 333993.6 999
169.0647 19048.7 56
179.0603 20079.7 60
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