ACCESSION: MSBNK-BAFG-CSL23111018185
RECORD_TITLE: Fenpropidin; 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$NAME: Fenpropidin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₉H₃₁N
CH$EXACT_MASS: 273.2456
CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2
CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
CH$LINK: CAS 67306-00-7
CH$LINK: INCHIKEY MGNFYQILYYYUBS-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 9.471 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529
MS$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$SPLASH: splash10-014r-9100000000-2bcaa7b3a334c2108e42
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  30.0342 3.5 29
  35.9995 5.8 49
  37.0075 30.8 263
  38.0041 1.4 11
  38.0154 26.8 229
  39.0234 116.6 999
  41.0388 13.7 117
  42.0339 2.9 24
  49.0077 3.3 28
  50.0154 27.3 233
  51.0232 55.9 478
  52.0306 4.9 41
  53.0387 1.6 13
  56.0501 3.9 33
  59.9984 3 25
  61.0068 11.9 101
  62.0154 21.4 183
  63.0227 43.7 374
  65.0388 103.9 890
  73.0081 2.3 19
  74.0148 12.8 109
  75.0223 8.6 73
  76.0299 6.3 53
  77.0384 48.6 416
  78.0459 16.1 137
  79.0546 1.7 14
  84.0805 1.8 15
  86.0138 2.1 17
  87.0228 3.1 26
  89.0387 46.1 394
  91.0542 97.7 837
  102.0462 10.5 89
  103.0545 7.6 65
  114.0469 2.2 18
  115.0542 114.5 981
  116.0615 4.6 39
  117.0691 2.6 22
  126.0457 1.4 11
  127.0536 3 25
  128.0622 7.7 65
//