ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 963
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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
//