ACCESSION: MSBNK-BAFG-CSL23111018195
RECORD_TITLE: Fenpropidin; 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$NAME: Fenpropidin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 9.471 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$SPLASH: splash10-00kr-9100000000-b075829dd2f924480558
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  30.0334 3.3 27
  35.9994 6.1 50
  37.0077 38.7 321
  38.0054 2.2 18
  38.0155 28.8 239
  39.0234 120.3 999
  41.0387 10.5 87
  42.0338 3.7 30
  49.0068 4.9 40
  50.0152 35.3 293
  51.0232 57.3 475
  52.0307 5 41
  56.0499 3 24
  59.9987 3.5 29
  61.0073 15.4 127
  62.0146 26.3 218
  63.0231 51.3 426
  65.0386 81.2 674
  73.0065 2.2 18
  74.0143 14.9 123
  75.0223 8 66
  76.0303 5.4 44
  77.0383 33.5 278
  78.0457 9.4 78
  79.0542 1.5 12
  86.0153 2.8 23
  87.0218 2.9 24
  89.0382 36 298
  91.054 51.6 428
  102.0465 7.9 65
  103.0544 4.1 34
  114.0458 1.6 13
  115.0538 72.9 605
  116.0618 2.3 19
  126.0454 1.3 10
  127.0536 2.4 19
  128.0605 3.6 29
//