MassBank Record: MSBNK-BAFG-CSL23111018185
ACCESSION: MSBNK-BAFG-CSL23111018185
RECORD_TITLE: Fenpropidin; LC-ESI-QTOF; MS2; 140 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$NAME: Fenpropidin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C19H31N
CH$EXACT_MASS: 273.2456
CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2
CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
CH$LINK: CAS
67306-00-7
CH$LINK: INCHIKEY
MGNFYQILYYYUBS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 9.471 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529
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: splash10-014r-9100000000-2bcaa7b3a334c2108e42
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
30.0342 3.5 29
35.9995 5.8 49
37.0075 30.8 263
38.0041 1.4 11
38.0154 26.8 229
39.0234 116.6 999
41.0388 13.7 117
42.0339 2.9 24
49.0077 3.3 28
50.0154 27.3 233
51.0232 55.9 478
52.0306 4.9 41
53.0387 1.6 13
56.0501 3.9 33
59.9984 3 25
61.0068 11.9 101
62.0154 21.4 183
63.0227 43.7 374
65.0388 103.9 890
73.0081 2.3 19
74.0148 12.8 109
75.0223 8.6 73
76.0299 6.3 53
77.0384 48.6 416
78.0459 16.1 137
79.0546 1.7 14
84.0805 1.8 15
86.0138 2.1 17
87.0228 3.1 26
89.0387 46.1 394
91.0542 97.7 837
102.0462 10.5 89
103.0545 7.6 65
114.0469 2.2 18
115.0542 114.5 981
116.0615 4.6 39
117.0691 2.6 22
126.0457 1.4 11
127.0536 3 25
128.0622 7.7 65
//