ACCESSION: MSBNK-BAFG-CSL23111027067
RECORD_TITLE: Pantothenic acid; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-006y-9200000000-4335857fa8f94c2b42d0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  30.0342 5.1 121
  31.0178 0.4 9
  39.0229 0.7 16
  41.0386 2.8 66
  42.0336 0.5 11
  43.0178 14.2 339
  45.033 2 47
  55.0174 0.6 14
  55.0543 0.7 16
  56.0127 0.4 9
  57.0699 4.6 109
  59.0489 3.3 78
  65.0378 0.8 19
  67.0533 8.7 207
  69.0693 3.5 83
  70.0283 13.3 317
  72.0439 21.4 511
  73.0279 3.2 76
  74.0227 1.7 40
  81.0709 0.7 16
  83.0497 1 23
  85.0641 12.1 289
  86.0954 1.1 26
  87.0789 0.4 9
  90.0545 41.8 999
  95.048 10.7 255
  96.08 3.8 90
  98.0229 27 645
  100.0379 1.5 35
  103.0745 4.2 100
  112.075 1.1 26
  113.0589 4.8 114
  116.0331 2.6 62
  124.075 29.9 714
  142.0861 9.2 219
  156.1008 0.7 16
  160.0948 0.9 21
  174.1134 0.4 9
  184.0958 4 95
  202.1056 3.5 83
//