MassBank Record: MSBNK-BAFG-CSL23111018244
ACCESSION: MSBNK-BAFG-CSL23111018244
RECORD_TITLE: Picoxystrobin; LC-ESI-QTOF; MS2; 130 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$NAME: Picoxystrobin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C18H16F3NO4
CH$EXACT_MASS: 367.1031
CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3
CH$LINK: CAS
117428-22-5
CH$LINK: INCHIKEY
IBSNKSODLGJUMQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 13.935 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 368.1104
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: splash10-0ufr-9600000000-407825dd29f0f2aa03c1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
39.023 8.6 52
50.0155 22.5 137
51.023 20.4 124
52.031 6.4 39
61.0077 3.4 20
62.0151 6.5 39
63.0224 16.3 99
65.0384 14.7 89
73.008 2.3 14
74.0151 23.7 144
75.0227 6.3 38
76.031 73.2 446
77.0387 71.7 437
78.0462 5 30
86.014 2.3 14
87.023 4.9 29
89.0384 16 97
91.0542 17.2 104
101.038 2.1 12
102.0465 163.8 999
103.0544 28.2 171
105.044 1.7 10
115.0541 29.1 177
127.053 1.8 10
128.0618 3.4 20
//