ACCESSION: MSBNK-BAFG-CSL23111018430
RECORD_TITLE: Proadifen; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014l-6900000000-a64e32097ec95ea17c80
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0216 41.5 56
  41.0378 11.6 15
  44.0482 32.4 43
  51.0217 36.8 49
  63.0212 16.7 22
  65.0372 284.8 385
  77.0372 279.9 378
  79.0528 69.4 93
  89.0365 11.6 15
  91.0528 610.1 824
  102.0447 15.8 21
  103.0524 56.8 76
  105.035 21.1 28
  105.0686 48 64
  115.0525 105.9 143
  116.061 11.4 15
  126.0445 13.7 18
  127.0532 10.4 14
  128.0604 69.8 94
  139.0532 29.6 40
  141.0678 29.4 39
  150.0446 19.7 26
  151.0532 77 104
  152.061 410.2 554
  163.0524 27.5 37
  164.0608 83.4 112
  165.0687 738.8 999
  166.0765 36.7 49
  178.0754 15.7 21
//