ACCESSION: MSBNK-BAFG-CSL23111027048
RECORD_TITLE: Dexpanthenol; 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$NAME: Dexpanthenol
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₁₉NO₄
CH$EXACT_MASS: 205.1314
CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O
CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
CH$LINK: CAS 81-13-0
CH$LINK: INCHIKEY SNPLKNRPJHDVJA-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 4.791 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 206.1387
MS$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$SPLASH: splash10-0a6u-9000000000-60121184058358eeba50
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  30.0331 1.6 92
  31.0176 1.3 75
  39.0224 4.2 242
  41.0382 10.4 600
  42.0332 0.4 23
  43.0174 12.2 704
  45.0333 1.2 69
  46.0276 1.4 80
  55.0542 1.6 92
  56.0128 10.6 612
  57.0688 1.8 103
  58.0649 16.9 975
  59.0483 2.2 127
  65.0378 2.3 132
  67.0536 10.9 629
  69.069 1.8 103
  74.0226 5.7 329
  76.0751 17.3 999
  83.0476 0.7 40
  84.0434 3.4 196
  85.0647 1.5 86
  95.0479 4.4 254
  96.079 0.6 34
  102.0554 0.9 51
  112.0732 0.7 40
  124.0734 0.5 28
  142.1199 0.6 34
  170.1189 0.8 46
  188.127 0.8 46
//