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MassBank Record: BML01159

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: BML01159
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 0.221

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 1.629
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 204
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0290000000-3a41e17463410b272ba9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  100.0421 135 6
  101.0607 664 29
  102.0562 4109 180
  102.0824 23 1
  102.0878 115 5
  102.1027 46 2
  102.1213 33 1
  102.1507 63 3
  102.2453 22 1
  102.325 22 1
  102.4417 26 1
  102.5961 20 1
  120.6234 31 1
  126.0936 459 20
  129.0556 536 23
  129.0847 26 1
  130.0499 227 10
  146.0796 49 2
  146.0879 53 2
  156.1024 419 18
  172.0993 194 8
  174.1142 269 12
  204.0884 37 2
  204.1241 22866 999
//

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