MassBank Record: MSBNK-BAFG-CSL23111018515
ACCESSION: MSBNK-BAFG-CSL23111018515
RECORD_TITLE: Phencyclidine; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Phencyclidine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H25N
CH$EXACT_MASS: 243.1987
CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3
CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
CH$LINK: CAS
77-10-1
CH$LINK: INCHIKEY
JTJMJGYZQZDUJJ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 244.206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00kf-9000000000-7eeb0ed98069448ff3b6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
30.0329 8.6 16
37.0062 32.2 62
38.0141 25.8 49
39.0221 207 398
41.0377 56.3 108
50.014 11.9 22
51.0219 31.5 60
61.0058 9.9 19
62.0135 20 38
63.0217 47.8 92
65.0376 518.6 999
77.0369 22.3 42
79.0528 6.1 11
86.0949 12 23
89.0371 13.6 26
91.053 482.7 929
115.053 48.4 93
//