ACCESSION: MSBNK-BAFG-CSL23111018433
RECORD_TITLE: Proadifen; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-02ti-9700000000-f68160b156e2ee60701a
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  35.9981 3.4 29
  37.0062 19.1 166
  38.0014 1.2 10
  38.0136 14.4 125
  39.0219 92.2 804
  41.0373 9.1 79
  42.0324 2.4 20
  44.048 5.3 46
  49.0062 3.5 30
  50.0139 30.3 264
  51.0218 82.6 720
  52.0287 1.4 12
  59.9976 2.6 22
  61.0052 10.3 89
  62.0134 20.4 177
  63.0216 40.4 352
  65.0372 91.7 800
  73.0058 2.7 23
  74.0135 17.8 155
  75.0208 7.8 68
  76.0288 11.5 100
  77.0371 71.9 627
  78.0443 7.8 68
  79.0521 2.7 23
  85.0053 4.1 35
  86.0134 9.1 79
  87.0209 12.7 110
  88.0293 1.5 13
  89.037 43.8 382
  91.0523 29 253
  98.0135 8.7 75
  99.0217 5 43
  100.0286 2.3 20
  101.0365 1.4 12
  102.0446 20.7 180
  103.0537 2.5 21
  105.0441 1.5 13
  110.0136 2.1 18
  111.0207 1.9 16
  113.0367 11.2 97
  114.0444 2.2 19
  115.0528 76.9 670
  125.0361 4.9 42
  126.0459 26.8 233
  127.0522 6.6 57
  128.0603 9.2 80
  137.0367 5.6 48
  138.0458 4.5 39
  139.0525 49.2 429
  149.0366 3 26
  150.0445 34 296
  151.0529 35.4 308
  152.0598 18.9 164
  161.0356 4.7 41
  162.0458 13.7 119
  163.0529 114.5 999
  164.0606 53.7 468
  165.0686 64.7 564
  176.0618 5.9 51
  178.076 1.5 13
  179.0614 1.5 13
//