MassBank Record: MSBNK-BAFG-CSL2311109467
ACCESSION: MSBNK-BAFG-CSL2311109467
RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0002-8590000000-5a94feaf0805cf1cb7fc
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
41.0383 1.1 33
43.0541 3.2 96
56.0495 0.5 15
57.0696 6.8 205
58.065 0.8 24
59.0487 1 30
70.0649 1.7 51
71.0854 4.3 129
72.0802 1.7 51
85.101 1.7 51
98.0958 10.1 304
102.0934 0.8 24
112.1117 0.9 27
116.1062 5.3 159
130.122 14 422
240.2683 1.5 45
280.2944 0.6 18
280.3142 0.9 27
298.3097 33.1 999
//