MassBank Record: MSBNK-BAFG-CSL23111017596
ACCESSION: MSBNK-BAFG-CSL23111017596
RECORD_TITLE: Spiroxamine; 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$NAME: Spiroxamine
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C18H35NO2
CH$EXACT_MASS: 297.2668
CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
CH$LINK: CAS
118134-30-8
CH$LINK: INCHIKEY
PUYXTUJWRLOUCW-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 9.51 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 298.2741
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: splash10-0abc-9100000000-569f0391cd7fe9630ed0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
30.0333 1.8 70
37.007 0.5 19
38.0027 0.4 15
38.014 0.4 15
39.0227 3.5 137
41.0383 11.1 436
42.0329 0.8 31
43.0538 8.2 322
44.0493 2.6 102
56.0489 1.6 62
58.0646 25.4 999
70.0639 0.8 31
72.0803 18 707
84.08 1 39
86.0954 0.5 19
100.1113 9.6 377
//