ACCESSION: MSBNK-Washington_State_Univ-BML01168
RECORD_TITLE: Panthenol; LC-ESI-QTOF; MS2; CE 20 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 0.221

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 1.629
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 102
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0910000000-f4e5bccdc9f16d066c3c
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  100.0406 245 67
  100.0752 20 5
  101.0525 26 7
  102.056 3677 999
  102.0856 135 37
  102.1027 41 11
  102.1273 29 8
  102.1496 51 14
  108.0829 88 24
  116.0718 21 6
  117.106 22 6
  124.0757 26 7
  126.0925 622 169
  126.131 24 7
  129.0576 122 33
  130.0513 195 53
  132.0653 23 6
  144.0966 21 6
  146.0797 130 35
  156.1024 108 29
  167.3965 26 7
  172.095 93 25
  174.1094 76 21
  204.1236 877 238
//