ACCESSION: MSBNK-BGC_Munich-RP012301
RECORD_TITLE: Pantothenic acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-00di-1090000000-abb619a1eeaadfb7d8d9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0697 202 2
  72.0439 222 2
  73.0285 96 1
  75.0895 90 1
  85.0631 254 2
  90.0547 10668 124
  91.0599 230 2
  95.0471 120 1
  103.0754 234 2
  116.0338 462 5
  124.074 116 1
  125.0814 106 1
  146.0603 96 1
  156.1021 148 1
  174.1132 218 2
  175.1166 96 1
  184.0965 3394 39
  185.101 368 4
  202.1077 9978 116
  203.1109 726 8
  220.1181 85886 999
  222.1229 718 8
//