ACCESSION: MSBNK-HBM4EU-HB000446
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 135%; 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 135% (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: splash10-0gb9-0900000000-869ad7dada3ef8347786
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -3.72
65.0384 C5H5+ 1 65.0386 -2.21
77.0384 C6H5+ 1 77.0386 -2.44
78.0465 C6H6+ 1 78.0464 1.15
89.0387 C7H5+ 1 89.0386 1.45
91.0543 C7H7+ 1 91.0542 1.07
102.0464 C8H6+ 1 102.0464 -0.32
105.0446 C6H5N2+ 1 105.0447 -1.13
115.0543 C9H7+ 1 115.0542 0.37
126.0464 C10H6+ 1 126.0464 -0.04
127.0544 C10H7+ 1 127.0542 0.99
128.0621 C10H8+ 1 128.0621 0.63
139.0543 C11H7+ 1 139.0542 0.52
141.0699 C11H9+ 1 141.0699 0.38
150.0464 C12H6+ 1 150.0464 0.08
151.0544 C12H7+ 1 151.0542 1
152.0621 C12H8+ 1 152.0621 0.11
155.0605 C10H7N2+ 1 155.0604 0.96
163.0544 C13H7+ 1 163.0542 1.3
164.0622 C13H8+ 1 164.0621 0.73
165.0699 C13H9+ 1 165.0699 0.37
167.0849 C13H11+ 1 167.0855 -3.56
169.0648 C12H9O+ 1 169.0648 0.24
179.0604 C12H7N2+ 1 179.0604 -0.01
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
63.0227 7468.4 2
65.0384 64358.1 18
77.0384 6675.4 1
78.0465 9759.8 2
89.0387 20636.1 5
91.0543 32034.6 9
102.0464 38325.5 10
105.0446 10513.2 3
115.0543 540628.6 154
126.0464 38698.1 11
127.0544 14102.3 4
128.0621 570649.9 163
139.0543 105795.8 30
141.0699 297841 85
150.0464 46295.2 13
151.0544 156220.3 44
152.0621 2411024.2 688
155.0605 42696.2 12
163.0544 29581.9 8
164.0622 214592.6 61
165.0699 3495811 999
167.0849 31503.6 9
169.0648 70669.9 20
179.0604 84906.6 24
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