MassBank Record: MSBNK-BAFG-CSL23111018704
ACCESSION: MSBNK-BAFG-CSL23111018704
RECORD_TITLE: Benalaxyl; LC-ESI-QTOF; MS2; 120 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$NAME: Benalaxyl
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C20H23NO3
CH$EXACT_MASS: 325.1678
CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
CH$LINK: CAS
71626-11-4
CH$LINK: INCHIKEY
CJPQIRJHIZUAQP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 13.881 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751
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: splash10-00p3-9100000000-dea39c772eb04157a17a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
35.9988 1.4 14
37.0067 9.8 99
38.0148 7.9 80
39.0226 54.3 552
41.0386 10.5 106
50.015 8.8 89
51.0227 33.4 339
53.0375 1.1 11
61.0065 3.6 36
62.0144 7.1 72
63.0221 15.1 153
65.0381 98.2 999
66.046 1 10
67.0409 1.1 11
77.0379 85 864
78.0324 1.5 15
78.0455 5.5 55
79.0539 16 162
80.0486 3.6 36
89.0377 4.9 49
90.0455 1.7 17
91.0536 65.1 662
93.059 1.1 11
102.0457 1.4 14
103.0534 8.5 86
104.0499 2.4 24
105.0435 2.1 21
105.0683 1.7 17
106.0644 20.5 208
115.053 2.5 25
117.0554 5.6 56
118.0636 3.7 37
120.0795 9 91
130.0638 1.5 15
132.0801 1.8 18
152.0617 1.1 11
//
system version 2.2.8-SNAPSHOT