ACCESSION: MSBNK-ACES_SU-AS000196
RECORD_TITLE: Panthenol; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Panthenol
CH$NAME: 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
CH$COMPOUND_CLASS: Personnal Care Products; Hair and Skin conditioning; Imides
CH$FORMULA: C₉H₁₉NO₄
CH$EXACT_MASS: 205.1314
CH$SMILES: O=C(NCCCO)C(O)C(C)(C)CO
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)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.883100
AC$CHROMATOGRAPHY: UOA_RTI 143.1000
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a6r-9360000000-20dd9a8b5d5d39c506d6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.01331 2769097 78
  57.07021 1224851 34
  58.06537 6800811 191
  59.04941 1074186 30
  67.05435 1974402 55
  69.06987 1473803 41
  74.02267 4130114 116
  76.07588 25288960 709
  84.04596 1306791 37
  85.06555 1686764 47
  95.05156 2022859 57
  102.05542 5647961 158
  103.07542 1620530 45
  170.1174 4141522 116
  188.12791 8390400 235
  189.13202 800732 22
  206.13884 35655168 999
  207.14223 2749030 77
//