ACCESSION: MSBNK-BGC_Munich-RP012303
RECORD_TITLE: Pantothenic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 123

CH$NAME: Pantothenic acid
CH$NAME: D-pantothenic acid
CH$NAME: 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₇NO₅
CH$EXACT_MASS: 219.1107
CH$SMILES: CC(C)(CO)C(O)C(=O)NCCC(O)=O
CH$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$LINK: CAS 61-67-6
CH$LINK: CHEBI 7916
CH$LINK: PUBCHEM CID:988
CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 963
CH$LINK: COMPTOX DTXSID7047229

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.630 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.1181
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00xr-9000000000-1dfd04552146652196e4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0384 36 6
  55.0161 92 16
  57.0693 612 111
  59.0486 460 84
  60.0444 142 25
  67.0537 4350 795
  68.1187 80 14
  69.07 426 77
  70.0282 5460 999
  71.0475 44 8
  72.0441 996 182
  73.0282 468 85
  74.0234 440 80
  79.0545 272 49
  80.0501 114 20
  81.0574 104 19
  83.0493 158 28
  84.0814 118 21
  85.0641 628 114
  91.0599 82 15
  95.0481 898 164
  96.0808 498 91
  98.0235 352 64
  124.0755 104 19
//