ACCESSION: MSBNK-BAFG-CSL23111016044
RECORD_TITLE: Octhilinone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a5l-9100000000-defcf31d9cc71663b49b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  36.0001 1.5 30
  37.0077 5.3 106
  38.0031 3.2 64
  38.0154 5 100
  39.0236 30.1 605
  40.0072 0.6 12
  40.0187 0.7 14
  41.0392 35.1 705
  43.0547 12.3 247
  44.0135 5.1 102
  44.9799 1.3 26
  46.9951 0.7 14
  47.9905 2.9 58
  52.0058 0.6 12
  53.0142 1.1 22
  55.0187 1.4 28
  55.0541 1.5 30
  56.9798 49.7 999
  57.0708 0.8 16
  57.9874 2.8 56
  58.9953 9.1 182
  74.0069 1.7 34
  83.9905 26.4 530
  84.9742 9.5 190
  102.0012 24.8 498
//