ACCESSION: MSBNK-BAFG-CSL23111018422
RECORD_TITLE: Proadifen; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-014i-6900000000-28e4ea652841618e5d93
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  37.006 13.8 36
  38.0139 9.8 26
  39.0219 77.7 206
  41.0374 13.1 34
  44.0481 15.7 41
  50.0136 14.4 38
  51.0219 67.8 180
  61.0056 6 15
  62.0137 12.7 33
  63.0213 29.8 79
  65.0373 237.5 631
  74.0129 6.9 18
  75.0217 4.5 11
  76.0288 6.5 17
  77.0373 193.4 514
  78.0451 10.3 27
  79.0526 23.7 63
  89.0369 27.3 72
  91.0526 211.5 562
  102.0451 32 85
  103.0525 18.5 49
  105.0374 5.2 13
  105.0682 7 18
  113.0364 5.8 15
  115.0529 139.8 371
  125.0364 4.7 12
  126.0444 31 82
  127.0523 12.3 32
  128.0603 48.6 129
  139.0528 63.1 167
  141.0683 8.5 22
  150.0453 36.2 96
  151.0527 84.4 224
  152.0606 171 454
  163.0525 87.1 231
  164.0607 117.8 313
  165.0689 375.7 999
  166.0756 4 10
  176.0593 9.5 25
  178.0766 9.2 24
//