MassBank Record: MSBNK-BAFG-CSL23111027699
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
//