ACCESSION: MSBNK-ACES_SU-AS000061
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 NEGATIVE
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 6.928100
AC$CHROMATOGRAPHY: UOA_RTI 93.4600
AC$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$FOCUSED_ION: BASE_PEAK 204.12437
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1240
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0udi-2290000000-d6dff16b947923aa6423
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.01869 41877 29
  71.05048 247686 173
  72.04572 119905 84
  74.06131 99144 69
  87.00885 38609 27
  99.04599 44738 31
  102.05611 296366 207
  103.05936 12982 9
  111.00995 32978 23
  126.09264 34482 24
  130.05109 18881 13
  156.10286 18679 13
  203.10878 12120 8
  204.12437 1430738 999
  204.98961 14797 10
  205.03529 15451 11
  205.08572 18913 13
  205.12869 134976 94
  205.15984 158649 111
  206.16347 14962 10
//