ACCESSION: MSBNK-HBM4EU-HB000458
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 175%; 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 175% (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-0900000000-1e83bbc517ea74e610d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -3.24
65.0384 C5H5+ 1 65.0386 -2.67
75.023 C6H3+ 1 75.0229 0.63
76.0307 C6H4+ 1 76.0308 -0.81
77.0385 C6H5+ 1 77.0386 -0.44
78.0463 C6H6+ 1 78.0464 -0.67
87.023 C7H3+ 1 87.0229 1.05
89.0386 C7H5+ 1 89.0386 0.13
91.0542 C7H7+ 1 91.0542 -0.78
102.0464 C8H6+ 1 102.0464 0.02
105.0449 C6H5N2+ 1 105.0447 1.33
113.0387 C9H5+ 1 113.0386 0.85
115.0543 C9H7+ 1 115.0542 0.27
125.0386 C10H5+ 1 125.0386 0.23
126.0464 C10H6+ 1 126.0464 -0.14
127.0543 C10H7+ 1 127.0542 0.41
128.0621 C10H8+ 1 128.0621 0.34
129.0447 C8H5N2+ 1 129.0447 0.15
138.0466 C11H6+ 1 138.0464 1.65
139.0542 C11H7+ 1 139.0542 0
141.0699 C11H9+ 1 141.0699 0.34
150.0464 C12H6+ 1 150.0464 -0.03
151.0543 C12H7+ 1 151.0542 0.38
152.0621 C12H8+ 1 152.0621 0.08
155.0602 C10H7N2+ 1 155.0604 -1.24
163.0543 C13H7+ 1 163.0542 0.52
164.0621 C13H8+ 1 164.0621 0.42
165.0699 C13H9+ 1 165.0699 0.24
169.0647 C12H9O+ 1 169.0648 -0.35
179.0605 C12H7N2+ 1 179.0604 0.45
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
63.0227 6567.4 31
65.0384 12381.3 60
75.023 1373.9 6
76.0307 3757 18
77.0385 4989.9 24
78.0463 8695.7 42
87.023 2066.2 10
89.0386 17572.9 85
91.0542 7665 37
102.0464 27450.4 133
105.0449 6037.8 29
113.0387 3250.5 15
115.0543 106264.4 515
125.0386 2322.1 11
126.0464 29661.1 143
127.0543 5310.1 25
128.0621 39925.9 193
129.0447 2262.4 10
138.0466 1765.3 8
139.0542 39678.5 192
141.0699 5531.6 26
150.0464 18795.6 91
151.0543 27940.4 135
152.0621 94255.4 457
155.0602 5035.4 24
163.0543 34324.2 166
164.0621 55270.7 268
165.0699 205952.2 999
169.0647 11735.9 56
179.0605 17494.2 84
//
