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MassBank Record: BML01113

Panthenol; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01113
RECORD_TITLE: Panthenol; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.222

CH$NAME: Panthenol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H19NO4
CH$EXACT_MASS: 205.131408
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$LINK: CAS 62507-76-0
CH$LINK: CHEMSPIDER 4516
CH$LINK: PUBCHEM CID:4678
CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3044598

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.631
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 206
MS$FOCUSED_ION: PRECURSOR_M/Z 206.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0c09-0940000000-957d784682c5b786cb11
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  102.0557 80 394
  114.9441 43 212
  114.9499 75 369
  170.1158 58 285
  173.9578 49 241
  188.1263 131 645
  206.1381 203 999
//

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