ACCESSION: MSBNK-BAFG-CSL23111027036
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$SPLASH: splash10-0a4l-9000000000-77a817a7502bf8cddc38
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  30.0332 3.1 93
  31.0178 1.6 48
  39.0226 4.6 138
  41.0384 17.5 525
  42.033 0.4 12
  43.0179 15 450
  45.0337 2.6 78
  46.0294 2.6 78
  55.0532 2.7 81
  56.0127 18.4 552
  57.069 5.1 153
  58.0648 33.3 999
  59.0483 6.4 192
  65.0378 2.2 66
  67.0537 21.3 639
  69.0684 2.8 84
  74.0229 9.5 285
  76.075 22.9 687
  79.0521 0.5 15
  81.0557 0.4 12
  83.0477 1.3 39
  84.0434 4.2 126
  85.0632 3.7 111
  94.0643 0.9 27
  95.0479 5.3 159
  96.0791 1.9 57
  102.0541 1.2 36
  112.0736 0.6 18
  124.074 1.3 39
  142.1222 0.5 15
//