ACCESSION: MSBNK-BAFG-CSL23111027070
RECORD_TITLE: Pantothenic acid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0006-9000000000-1af4ea6ae78963af9a73
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  30.033 2.9 318
  37.0068 0.5 54
  38.0147 0.5 54
  39.0222 5.8 636
  41.0386 7.4 812
  42.0333 4.5 494
  43.018 9.1 999
  45.0326 0.9 98
  55.0167 0.4 43
  55.0544 1.2 131
  56.0127 6 658
  57.0682 0.4 43
  59.0484 0.7 76
  65.0379 1.8 197
  67.0535 4.1 450
  70.0283 5.7 625
  72.0428 0.4 43
  79.0535 0.5 54
  80.0489 1 109
  81.0553 0.7 76
  95.0487 0.9 98
//