ACCESSION: MSBNK-BAFG-CSL23111018501
RECORD_TITLE: Phencyclidine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-000i-9000000000-88e27aceb479e94cf717
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  30.033 2.3 12
  35.9983 13.7 74
  37.0065 82 446
  38.0141 64.3 350
  39.0222 183.3 999
  41.0373 7.5 40
  49.0068 10.8 58
  50.014 53 288
  51.0217 39.1 213
  59.9977 5.5 29
  61.006 25 136
  62.0138 43.4 236
  63.0216 32.1 174
  65.0373 26.4 143
  74.014 9.6 52
  75.0221 2.2 11
  77.0362 2.5 13
  89.0365 3.5 19
  91.0522 2.2 11
  115.0549 3.2 17
//