ACCESSION: MSBNK-BAFG-CSL23111016042
RECORD_TITLE: Octhilinone; 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$NAME: Octhilinone
CH$COMPOUND_CLASS: Fungicide; Antimicrobial
CH$FORMULA: C₁₁H₁₉NOS
CH$EXACT_MASS: 213.1187
CH$SMILES: CCCCCCCCN1C(=O)C=CS1
CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
CH$LINK: CAS 26530-20-1
CH$LINK: INCHIKEY JPMIIZHYYWMHDT-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 11.855 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 214.126
MS$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$SPLASH: splash10-000i-9000000000-b28563b287949169834e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  31.9719 1 67
  35.9995 2.1 141
  37.0078 8.3 560
  38.0033 2.6 175
  38.0155 7 472
  39.0234 14.8 999
  40.0189 0.5 33
  41.0383 1.3 87
  43.9718 0.6 40
  44.0134 3.2 216
  44.9796 5 337
  45.9749 2 134
  46.9827 1.3 87
  47.9903 0.6 40
  52.0067 0.6 40
  53.0027 2.7 182
  53.0137 1.1 74
  55.9716 0.6 40
  56.9795 11 742
  57.9872 6.2 418
  58.9949 0.9 60
//