MassBank Record: MSBNK-BAFG-CSL23111017066
ACCESSION: MSBNK-BAFG-CSL23111017066
RECORD_TITLE: Iprovalicarb; LC-ESI-QTOF; MS2; 80 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$NAME: Iprovalicarb
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C18H28N2O3
CH$EXACT_MASS: 320.21
CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)
CH$LINK: CAS
140923-17-7
CH$LINK: INCHIKEY
NWUWYYSKZYIQAE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 11.936 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173
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: splash10-00kf-9300000000-b75a7b22b9a2b8bec5f3
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
39.023 3.9 31
41.0388 2.8 22
50.0152 2.2 17
51.023 6.8 54
55.0545 9.7 78
57.0573 1.9 15
63.0229 1.3 10
65.0387 27.7 223
72.0806 3.8 30
77.0387 56.6 456
78.0464 12.3 99
79.0541 4.6 37
91.0545 123.8 999
93.0694 5.6 45
102.0465 2.9 23
103.0542 29.3 236
104.062 21.5 173
105.0449 1.7 13
115.0541 21.5 173
116.0618 1.4 11
117.0698 24.8 200
119.0852 11.5 92
//