ACCESSION: MSBNK-BAFG-CSL23111018421
RECORD_TITLE: Proadifen; 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$NAME: Proadifen
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-014i-7900000000-c308427d5270b88254f7
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  35.9977 2.6 11
  37.006 13.9 62
  38.0137 10.9 49
  39.0218 86.3 388
  41.0374 10.8 48
  42.0327 2.9 13
  44.048 10.5 47
  50.014 19.9 89
  51.0217 72.3 325
  59.9973 2.3 10
  61.0058 8.3 37
  62.0134 13.9 62
  63.0214 33.6 151
  65.0372 167 752
  74.0132 8.7 39
  75.0211 4.5 20
  76.029 9.2 41
  77.0372 132.9 598
  78.0444 9.2 41
  79.0525 10.8 48
  85.006 2.5 11
  86.0129 4.5 20
  87.0221 6.2 27
  89.0371 29.3 131
  91.0525 99.6 448
  98.0132 5.1 22
  99.0215 2.4 10
  102.0446 31.5 141
  103.0521 8.6 38
  105.0415 3.5 15
  113.037 7.3 32
  115.0526 124.9 562
  125.0363 4.7 21
  126.0445 31.1 140
  127.0522 13.9 62
  128.0601 31 139
  137.0365 3.2 14
  138.044 3.1 13
  139.0528 62.7 282
  141.0668 3.9 17
  149.0377 3.9 17
  150.0451 39.3 177
  151.0526 74.4 335
  152.0605 80.7 363
  162.0447 6.3 28
  163.0532 105 472
  164.0603 102.9 463
  165.0684 221.8 999
  176.0595 5.9 26
  178.0751 3.8 17
  179.0588 3.3 14
//