ACCESSION: MSBNK-BAFG-CSL23111018424
RECORD_TITLE: Proadifen; LC-ESI-QTOF; MS2; 80 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$NAME: Proadifen
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₃H₃₁NO₂
CH$EXACT_MASS: 353.2355
CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC
CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3
CH$LINK: CAS 302-33-0
CH$LINK: INCHIKEY SNTQPLDRUZOSDP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 9.831 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 354.2428
MS$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$SPLASH: splash10-0fr6-7900000000-0cda826e3fb6d27fc1c9
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.0218 16 16
  44.0484 35.8 37
  51.0215 13.5 14
  65.0372 162 168
  72.0785 12.9 13
  77.0372 207.8 215
  79.0527 87.4 90
  91.0528 962.2 999
  103.0527 84.5 87
  105.0385 44 45
  105.0679 190.6 197
  115.0521 51.7 53
  116.0602 15.7 16
  128.0606 45.1 46
  131.0846 9.7 10
  141.0679 28.3 29
  151.0528 43.5 45
  152.061 506.1 525
  164.0604 21.7 22
  165.069 686.4 712
  166.0766 100.8 104
  167.0842 68.1 70
  178.0771 20.1 20
//