ACCESSION: MSBNK-BAFG-CSL23111027687
RECORD_TITLE: Cyclohexyldiethanolamine; LC-ESI-QTOF; MS2; 40 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$NAME: Cyclohexyldiethanolamine
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₀H₂₁NO₂
CH$EXACT_MASS: 187.1572
CH$SMILES: C1CCC(CC1)N(CCO)CCO
CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2
CH$LINK: CAS 4500-29-2
CH$LINK: INCHIKEY HHPDFYDITNAMAM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.323 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 188.1645
MS$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$SPLASH: splash10-0ab9-9000000000-2c10ad0d1778f59b3f59
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.0222 3.7 58
  41.0384 6.2 97
  42.0337 11.2 175
  43.0544 1.6 25
  44.0493 13.7 214
  45.0333 8 125
  53.038 0.7 10
  55.0542 63.7 999
  56.0584 0.9 14
  68.0486 2 31
  70.0646 46.8 733
  83.0849 12.5 196
  88.0747 25.8 404
  106.0856 5.9 92
//