ACCESSION: MSBNK-HBM4EU-HB002774
RECORD_TITLE: Cyclizine; LC-ESI-QFT; MS2; CE: CE90; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: INTERNAL_ID 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(C1=CC=CC=C1)C1=CC=CC=C1
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: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 CE90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.291 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 223.0628
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$DATA_PROCESSING: WHOLE RMassBank 2.11.3.1
PK$SPLASH: splash10-014i-2900000000-543bd0eeb1ff13d335d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0155 C4H2+ 1 50.0151 7.48
51.0234 C4H3+ 1 51.0229 8.44
62.0151 C5H2+ 1 62.0151 0.6
63.0233 C5H3+ 1 63.0229 5.82
65.0387 C5H5+ 1 65.0386 1.17
74.0151 C6H2+ 1 74.0151 0.17
75.0231 C6H3+ 1 75.0229 2.6
76.0306 C6H4+ 1 76.0308 -1.49
78.0465 C6H6+ 1 78.0464 0.66
87.0228 C7H3+ 1 87.0229 -0.93
89.0385 C7H5+ 1 89.0386 -0.74
91.0543 C7H7+ 1 91.0542 0.47
102.0466 C8H6+ 1 102.0464 1.82
105.0448 C6H5N2+ 1 105.0447 0.54
113.0389 C9H5+ 1 113.0386 2.99
115.0537 C9H7+ 1 115.0542 -4.25
126.0458 C10H6+ 1 126.0464 -4.55
127.0544 C10H7+ 1 127.0542 1.72
128.0618 C10H8+ 1 128.0621 -1.67
139.0535 C11H7+ 1 139.0542 -5.35
140.0622 C11H8+ 1 140.0621 1.35
141.0695 C11H9+ 1 141.0699 -2.53
150.0466 C12H6+ 1 150.0464 1.22
151.0544 C12H7+ 1 151.0542 0.86
152.0613 C12H8+ 1 152.0621 -5.25
155.0594 C10H7N2+ 1 155.0604 -6.27
163.0543 C13H7+ 1 163.0542 0.62
164.0623 C13H8+ 1 164.0621 1.78
165.0697 C13H9+ 1 165.0699 -1.02
179.06 C12H7N2+ 1 179.0604 -1.85
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0155 25853.2 22
51.0234 29458.2 25
62.0151 34652.1 29
63.0233 170992.8 146
65.0387 165295.7 141
74.0151 38236.9 32
75.0231 34697.5 29
76.0306 46228.9 39
78.0465 127690.8 109
87.0228 40302 34
89.0385 241848.1 206
91.0543 75409.2 64
102.0466 284939.8 243
105.0448 12723.2 10
113.0389 34113.4 29
115.0537 797117.4 681
126.0458 264269.6 225
127.0544 41315 35
128.0618 247961 211
139.0535 340163.3 290
140.0622 12802.7 10
141.0695 28593.4 24
150.0466 196887.8 168
151.0544 23801.3 20
152.0613 456334 389
155.0594 19039.9 16
163.0543 370680.4 316
164.0623 56220 48
165.0697 1169196.6 999
179.06 68642.1 58
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