MassBank Record: MSBNK-BAFG-CSL23111018145
ACCESSION: MSBNK-BAFG-CSL23111018145
RECORD_TITLE: Propamocarb; 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$NAME: Propamocarb
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C9H20N2O2
CH$EXACT_MASS: 188.1525
CH$SMILES: CCCOC(=O)NCCCN(C)C
CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
CH$LINK: CAS
24579-73-5
CH$LINK: INCHIKEY
WZZLDXDUQPOXNW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 4.882 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1598
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: splash10-05fu-9000000000-5aceb4508df5c8798f25
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
30.0342 11.8 245
37.0075 1 20
38.015 0.8 16
39.0236 10.2 211
41.0389 18.2 377
42.0342 6.3 130
43.0423 5.8 120
43.0543 3.9 80
44.0496 1.3 27
44.9973 1.1 22
46.0654 1.9 39
56.0137 1.4 29
56.0487 0.7 14
58.0652 26.9 558
71.0732 0.6 12
74.0235 48.1 999
86.0957 2 41
102.0536 10.1 209
//