ACCESSION: MSBNK-BAFG-CSL2311109466
RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; 50 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$NAME: Tridemorph
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₉H₃₉NO
CH$EXACT_MASS: 297.3032
CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C
CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3
CH$LINK: CAS 24602-86-6
CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 10.439 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 298.3104
MS$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$SPLASH: splash10-059w-9200000000-c3d0e09394c08f31f5b5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.0229 0.6 122
  41.0381 2.2 448
  43.0539 3 611
  56.0489 0.6 122
  57.0698 4.1 835
  58.0649 0.8 163
  59.0492 0.8 163
  70.0649 1.1 224
  71.0856 1.6 326
  72.0807 1.1 224
  98.0962 4.9 999
  102.0911 0.8 163
  112.112 0.5 101
  116.1056 1.2 244
  130.1223 3.1 632
  298.3157 1.3 265
//