MassBank Record: RP012303



 Pantothenic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 963
AC$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 //