MassBank Record: MSBNK-ACES_SU-AS000196
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
//