ACCESSION: MSBNK-BAFG-CSL23111027035
RECORD_TITLE: Dexpanthenol; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-004i-9100000000-1c3abd27f80ac5a77592
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  30.0332 2.8 26
  39.0226 2.1 19
  41.0383 11.2 104
  43.0177 15.9 148
  45.0331 2.2 20
  46.0281 3.1 29
  55.0535 1.3 12
  56.0121 8.7 81
  57.0692 8.7 81
  58.065 38.6 361
  59.0486 8.5 79
  65.0378 1.6 14
  67.0537 20.3 190
  69.0691 10.1 94
  74.023 30.1 281
  76.0751 106.7 999
  83.0493 3 28
  84.0439 15.7 146
  85.0634 15.2 142
  86.0587 1.5 14
  95.0482 23 215
  96.0799 2.2 20
  102.054 14.1 132
  103.0743 4.3 40
  112.0749 1.7 15
  113.0571 1.7 15
  124.0745 5.8 54
  142.1213 3 28
  152.1057 1.5 14
  170.1164 12.9 120
  188.1275 12.9 120
//