ACCESSION: MSBNK-EPA-ENTACT_AGILENT001290
RECORD_TITLE: Pantothenic acid; ESI-QTOF; MS2; CE: 20; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 218.1033962095
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0072-9300000000-e2d10a81dfd18d534405
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.998537 1.425784 14
  44.014187 45.501233 454
  59.013853 5.071192 50
  71.013853 20.840186 208
  71.050238 65.567435 655
  71.086624 1.509331 15
  72.009102 2.994507 29
  72.045487 1.53895 15
  88.040402 100.000001 999
  88.076788 2.729789 27
  88.089364 1.283955 12
  99.045153 17.59145 175
  116.035317 1.475733 14
  116.071702 9.494731 94
  129.055718 1.710316 17
  146.082267 82.483735 824
  218.103396 1.769745 17
//