ACCESSION: MSBNK-EPA-ENTACT_AGILENT001289
RECORD_TITLE: Pantothenic acid; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Pantothenic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₇NO₅
CH$EXACT_MASS: 219.1106726612
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$LINK: CAS 79-83-4
CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:23679004

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 220.1179491129
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00dl-8490000000-4e88d03a40278674a650
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  30.033826 1.668829 16
  43.017841 3.245741 32
  45.033491 1.529962 15
  57.069877 2.071486 20
  59.049141 1.996706 19
  69.069877 3.024224 30
  72.04439 9.78252 97
  85.064791 3.885884 38
  87.080441 2.939735 29
  90.054955 99.16488 990
  90.09134 2.405853 24
  90.103916 1.261888 12
  95.049141 1.972536 19
  98.023655 6.195214 61
  100.039305 1.12555 11
  103.075356 5.47568 54
  113.059706 1.323683 13
  116.034219 13.518097 135
  124.07569 5.629326 56
  142.086255 4.605998 46
  156.101905 1.006299 10
  160.09682 2.360832 23
  166.086255 1.938156 19
  174.11247 3.103579 31
  184.09682 26.969685 269
  202.107384 47.843116 477
  220.117949 100.000004 999
//