ACCESSION: MSBNK-BAFG-CSL23111027037
RECORD_TITLE: Dexpanthenol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-052f-9000000000-a74e9647537a87d2c6d3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  30.0336 2.7 155
  31.0174 2.6 149
  37.0073 0.5 28
  38.0144 0.5 28
  39.0225 9.5 545
  41.0382 17.4 999
  42.0337 0.8 45
  43.0173 9.2 528
  43.0412 0.8 45
  45.0328 1.6 91
  46.0279 1.5 86
  55.0531 1.5 86
  56.0129 16.5 947
  57.0693 0.9 51
  58.0645 9.3 533
  59.0482 1.4 80
  65.0374 2.8 160
  67.0539 9.9 568
  69.0691 0.5 28
  74.0222 0.9 51
  76.0752 2.9 166
  79.0526 0.5 28
  80.0479 0.6 34
  81.0575 0.5 28
  83.0491 0.5 28
  84.0428 0.5 28
  95.0471 0.4 22
//