ACCESSION: MSBNK-BAFG-CSL23111018510
RECORD_TITLE: Phencyclidine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-000i-9000000000-d4329829a004c706981f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  30.0326 3.6 14
  35.9984 12.6 50
  37.0065 67.9 274
  38.0142 53.1 214
  39.0221 247.2 999
  41.0376 17.8 71
  49.0065 6.4 25
  50.0139 42.5 171
  51.022 46 185
  59.9975 3.8 15
  61.0062 21.9 88
  62.0135 39.4 159
  63.0217 42 169
  65.0374 80 323
  74.0133 7.9 31
  75.0227 2.9 11
  77.037 6.6 26
  89.037 8.5 34
  91.0525 15.2 61
  115.0533 7.9 31
//