ACCESSION: MSBNK-BAFG-CSL23111016046
RECORD_TITLE: Octhilinone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a4r-9000000000-6cc01fc3572cd37cd107
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  35.9996 2 59
  37.0074 5.8 171
  38.0026 2.9 85
  38.0155 4.9 145
  39.0234 25.6 758
  40.0063 0.6 17
  40.0188 0.4 11
  41.039 12.4 367
  43.0544 1.4 41
  44.0133 5.6 166
  44.9795 2.5 74
  45.9749 0.6 17
  46.9825 0.5 14
  47.991 1.5 44
  52.0059 0.5 14
  53.002 1.1 32
  53.0141 1 29
  55.0184 0.5 14
  55.9717 0.5 14
  56.9797 33.7 999
  57.9875 5.6 166
  58.9954 4.5 133
  82.9823 0.7 20
  83.9901 5.6 166
  84.9743 2.4 71
  102.0004 1.8 53
//