ACCESSION: MSBNK-BAFG-CSL23111027699
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$SPLASH: splash10-0abi-9100000000-9403eb306e1f9b55e754
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.0223 4.6 92
  41.0384 6.8 136
  42.0337 9.3 186
  43.0534 0.8 16
  44.0493 10.2 205
  45.0333 7.3 146
  53.0376 0.7 14
  55.0539 49.7 999
  56.0574 0.6 12
  68.0508 1.3 26
  70.0648 38.1 765
  83.0841 14.9 299
  88.075 36.5 733
  106.0859 20.8 418
  188.1679 2.1 42
//