ACCESSION: MSBNK-ACES_SU-AS000129
RECORD_TITLE: Panthenol; LC-APCI-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-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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 6.810700
AC$CHROMATOGRAPHY: UOA_RTI 139.3000
AC$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$FOCUSED_ION: BASE_PEAK 226.16643
MS$FOCUSED_ION: PRECURSOR_M/Z 206.1389
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a4i-8390000000-5971c4d7ddbee5a37d95
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.01338 124027 33
  57.07027 114350 31
  58.06544 546888 147
  59.04953 125793 34
  67.05441 176406 47
  69.07312 93264 25
  74.02271 223818 60
  76.07582 1830080 491
  84.04581 138337 37
  85.06538 109358 29
  95.05129 106799 29
  102.05563 267168 72
  103.07572 54251 15
  170.11687 186948 50
  170.11867 201557 54
  188.12865 572404 154
  206.13884 3724498 999
//