ACCESSION: MSBNK-HBM4EU-HB000453
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 170%; 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 170% (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$CHROMATOGRAPHY: RETENTION_TIME 7.682 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.1856
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-af4eafa2b729ba812059
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0226 C5H3+ 1 63.0229 -4.68
65.0384 C5H5+ 1 65.0386 -3.25
75.0228 C6H3+ 1 75.0229 -1.1
76.0307 C6H4+ 1 76.0308 -0.72
77.0385 C6H5+ 1 77.0386 -0.36
78.0464 C6H6+ 1 78.0464 -0.12
87.0229 C7H3+ 1 87.0229 0.25
89.0386 C7H5+ 1 89.0386 0.07
91.0542 C7H7+ 1 91.0542 -0.51
102.0464 C8H6+ 1 102.0464 0.09
105.0446 C6H5N2+ 1 105.0447 -1.09
113.0387 C9H5+ 1 113.0386 0.84
115.0542 C9H7+ 1 115.0542 -0.4
125.0384 C10H5+ 1 125.0386 -1.5
126.0464 C10H6+ 1 126.0464 -0.08
127.054 C10H7+ 1 127.0542 -1.57
128.062 C10H8+ 1 128.0621 -0.29
139.0542 C11H7+ 1 139.0542 -0.16
141.0699 C11H9+ 1 141.0699 -0.16
150.0464 C12H6+ 1 150.0464 -0.31
151.0542 C12H7+ 1 151.0542 -0.41
152.062 C12H8+ 1 152.0621 -0.41
155.0605 C10H7N2+ 1 155.0604 0.83
163.0542 C13H7+ 1 163.0542 -0.14
164.062 C13H8+ 1 164.0621 -0.22
165.0698 C13H9+ 1 165.0699 -0.21
166.0777 C13H10+ 1 166.0777 -0.2
169.0648 C12H9O+ 1 169.0648 0.15
179.0603 C12H7N2+ 1 179.0604 -0.46
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
63.0226 5708.5 23
65.0384 12327.1 51
75.0228 1222.4 5
76.0307 2768.6 11
77.0385 2532.8 10
78.0464 8363 34
87.0229 2025.1 8
89.0386 14253.4 58
91.0542 7799.9 32
102.0464 23892.5 98
105.0446 4142.1 17
113.0387 2406.9 9
115.0542 104637.6 432
125.0384 1367.6 5
126.0464 27619.7 114
127.054 4764.9 19
128.062 45270 187
139.0542 41900.7 173
141.0699 8726.5 36
150.0464 18947.8 78
151.0542 27731.8 114
152.062 111554.8 461
155.0605 5507.6 22
163.0542 32554.7 134
164.062 58598.3 242
165.0698 241433.2 999
166.0777 1668.5 6
169.0648 15984.7 66
179.0603 18058.2 74
//
