MassBank Record: RP012301



 Pantothenic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 963
AC$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 //