ACCESSION: MSBNK-BAFG-CSL23111027068
RECORD_TITLE: Pantothenic acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00dl-9000000000-89992410809d8118edab
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  30.0337 6.2 268
  31.0181 0.4 17
  39.0227 1.6 69
  41.0383 5.3 229
  42.0342 1.1 47
  43.0176 12.5 540
  45.0326 1.9 82
  55.0181 1.8 77
  55.0539 1.8 77
  56.0123 2.8 121
  57.07 5.5 237
  59.0487 2 86
  65.038 1.5 64
  67.0533 10.1 436
  69.0686 1.7 73
  70.0284 23.1 999
  72.0437 8.5 367
  73.0286 3.1 134
  74.0227 1.6 69
  79.0534 1.5 64
  80.0501 0.5 21
  81.0566 0.9 38
  81.0679 1.1 47
  83.0474 0.9 38
  85.064 3.3 142
  86.0965 0.6 25
  90.0547 9.3 402
  95.0481 6.5 281
  96.0797 4.9 211
  98.0231 8.2 354
  112.0751 0.7 30
  113.0585 1.6 69
  124.0743 7.7 333
  142.0846 0.8 34
//