ACCESSION: MSBNK-BAFG-CSL23111018425
RECORD_TITLE: Proadifen; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-02t9-8900000000-32977970a8a17e8278cb
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  35.9978 3.4 27
  37.0061 16.8 136
  38.0012 1.3 10
  38.0139 13.1 106
  39.0218 88.4 715
  41.0372 10.4 84
  42.0325 3 24
  44.0481 6.6 53
  49.0062 2.4 19
  50.0139 23.2 187
  51.0216 83.5 675
  52.0292 1.6 12
  59.9984 3.3 26
  61.0055 11.5 93
  62.0136 21 170
  63.0213 40.9 331
  65.0372 123.4 999
  73.0055 1.8 14
  74.0138 14.8 119
  75.0213 6.3 51
  76.0289 12.9 104
  77.037 90.8 735
  78.0449 9.1 73
  79.0521 5.2 42
  85.0056 2.3 18
  86.0144 8.8 71
  87.0217 9.8 79
  88.028 1.2 9
  89.037 38.9 314
  91.0525 51 412
  98.014 6.6 53
  99.0214 3 24
  100.0294 2.1 17
  101.0365 2 16
  102.0446 24.5 198
  103.0519 4.9 39
  105.0432 1.4 11
  110.0118 1.9 15
  111.0212 2.2 17
  113.0364 10.2 82
  114.0438 2 16
  115.0529 105.3 852
  125.0363 5.2 42
  126.0447 31.2 252
  127.0519 7.8 63
  128.0602 19.7 159
  137.0379 4.1 33
  138.0448 3.4 27
  139.0525 53.8 435
  141.0685 1.2 9
  149.0399 2.6 21
  150.0452 43.7 353
  151.0529 54.7 442
  152.0605 40.9 331
  161.0366 3.4 27
  162.0452 9.7 78
  163.0531 113.5 918
  164.061 85.3 690
  165.0688 119.7 969
  176.0595 7.6 61
  178.0763 3.3 26
  179.0592 1.8 14
//