ACCESSION: MSBNK-HBM4EU-HB002773
RECORD_TITLE: Cyclizine; LC-ESI-QFT; MS2; CE: CE75; 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 CE75
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-0900000000-08c77f60e95b3dcdfeea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0156 C4H2+ 1 50.0151 9.05
51.0234 C4H3+ 1 51.0229 9.47
62.0152 C5H2+ 1 62.0151 0.84
63.0233 C5H3+ 1 63.0229 6.04
65.0386 C5H5+ 1 65.0386 0.91
74.0151 C6H2+ 1 74.0151 0.15
75.0232 C6H3+ 1 75.0229 3.54
76.0306 C6H4+ 1 76.0308 -1.72
78.0465 C6H6+ 1 78.0464 1.19
87.0235 C7H3+ 1 87.0229 6.78
89.0385 C7H5+ 1 89.0386 -0.76
91.0543 C7H7+ 1 91.0542 1
102.0466 C8H6+ 1 102.0464 1.98
105.0448 C6H5N2+ 1 105.0447 0.71
113.0389 C9H5+ 1 113.0386 2.59
115.0538 C9H7+ 1 115.0542 -3.91
126.0458 C10H6+ 1 126.0464 -4.41
127.0533 C10H7+ 1 127.0542 -7.45
128.0618 C10H8+ 1 128.0621 -1.64
139.0535 C11H7+ 1 139.0542 -4.9
140.0623 C11H8+ 1 140.0621 1.52
141.0693 C11H9+ 1 141.0699 -4.34
150.0468 C12H6+ 1 150.0464 2.57
151.0542 C12H7+ 1 151.0542 -0.11
152.0613 C12H8+ 1 152.0621 -4.89
155.0594 C10H7N2+ 1 155.0604 -6.1
163.0543 C13H7+ 1 163.0542 0.72
164.0625 C13H8+ 1 164.0621 2.93
165.0698 C13H9+ 1 165.0699 -0.64
166.0785 C13H10+ 1 166.0777 4.83
179.0603 C12H7N2+ 1 179.0604 -0.4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0156 3052.7 2
51.0234 6108.6 4
62.0152 4249.3 3
63.0233 30487.5 22
65.0386 64157.1 48
74.0151 4690.4 3
75.0232 5475.7 4
76.0306 5209.9 3
78.0465 29310.3 21
87.0235 6173.6 4
89.0385 48606.9 36
91.0543 35346 26
102.0466 70758.7 53
105.0448 3437.4 2
113.0389 9168.9 6
115.0538 426045.3 319
126.0458 89559 67
127.0533 13518.5 10
128.0618 249734.6 187
139.0535 124499.6 93
140.0623 8113.6 6
141.0693 71499.1 53
150.0468 53724.3 40
151.0542 12529.9 9
152.0613 795222.6 596
155.0594 12174.9 9
163.0543 76984.4 57
164.0625 26507.7 19
165.0698 1331530.8 999
166.0785 23904 17
179.0603 33206.9 24
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