ACCESSION: MSBNK-BAFG-CSL23111027069
RECORD_TITLE: Pantothenic acid; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Pantothenic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₁₇NO₅
CH$EXACT_MASS: 219.1107
CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
CH$LINK: CAS 79-83-4
CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.792 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 220.118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00r6-9000000000-5e00e5178f24971acb65
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  30.0334 3.7 369
  39.023 3.3 329
  41.0383 6.3 629
  42.0338 3.2 319
  43.0181 9 899
  45.0331 1.7 169
  55.0168 1 99
  55.0537 1.5 149
  56.0129 3.9 389
  57.0687 1.4 139
  59.0483 0.8 79
  65.0378 1.7 169
  67.0543 7.9 789
  70.0284 10 999
  72.0431 0.9 89
  79.0526 0.8 79
  80.0493 0.7 69
  81.056 0.7 69
  83.048 0.4 39
  95.0488 1.1 109
  96.0802 0.8 79
  98.0212 0.5 49
  124.0743 0.5 49
//