MassBank Record: RP012302



 Pantothenic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP012302
RECORD_TITLE: Pantothenic acid; LC-ESI-QTOF; MS2; CE: 20; 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 20 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: splash10-0006-9320000000-bde314dd8a0dc10f5af2 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 55.0174 90 5 55.0541 66 3 57.0694 320 17 59.0489 860 48 61.0281 70 3 67.0391 42 2 72.0439 4808 268 73.0279 970 54 73.0655 70 3 83.0484 236 13 85.0644 2542 142 86.0932 54 3 87.0801 318 17 90.0546 17870 999 95.0494 576 32 96.08 134 7 97.0504 50 2 98.0237 1502 83 99.0282 36 2 100.0393 428 23 103.075 806 45 113.0191 68 3 113.0588 138 7 115.0971 50 2 116.0338 766 42 119.1154 36 2 124.0746 620 34 125.0801 62 3 126.0784 40 2 135.0527 114 6 142.0853 528 29 149.1054 36 2 150.0181 38 2 154.0845 68 3 156.1021 226 12 156.1509 44 2 157.0827 54 3 160.0967 676 37 161.0998 62 3 164.055 56 3 166.025 38 2 166.0855 448 25 174.1128 304 16 182.0455 60 3 184.0963 4332 242 185.102 514 28 186.1001 48 2 202.107 5928 331 203.0771 44 2 203.1103 404 22 204.088 40 2 220.1176 2508 140 //