ACCESSION: MSBNK-EPA-ENTACT_AGILENT001293
RECORD_TITLE: Pantothenic acid; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-052f-9000000000-8297c94e9c52f215785f
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  29.038577 1.853599 18
  30.033826 21.763411 217
  31.017841 1.322817 13
  39.022927 3.111064 31
  41.038577 81.764939 816
  41.059706 1.719291 17
  42.033826 28.355156 283
  43.017841 99.999997 999
  43.041651 2.095976 20
  43.054227 3.930305 39
  44.997106 1.89485 18
  45.033491 20.425363 204
  47.012756 1.854618 18
  53.038577 2.250899 22
  54.033826 1.25549 12
  55.017841 18.537822 185
  55.054227 23.185744 231
  56.01309 47.328566 472
  57.033491 3.422889 34
  57.069877 40.414443 403
  59.049141 13.481393 134
  61.028406 3.22577 32
  65.038577 6.544526 65
  67.054227 59.454119 593
  69.069877 6.089778 60
  69.992355 1.830161 18
  70.02874 97.182401 970
  70.062446 2.700422 26
  70.077702 1.302994 13
  72.04439 18.589122 185
  73.028406 6.123959 61
  74.023655 3.65406 36
  77.038577 1.370206 13
  79.054227 6.28413 62
  80.049476 1.606263 16
  81.057301 5.107922 51
  81.069877 3.459005 34
  82.065126 1.844605 18
  83.049141 6.054641 60
  85.064791 7.692738 76
  90.054955 7.644884 76
  94.062446 1.221006 12
  95.049141 12.921866 129
  96.080776 7.394677 73
  98.023655 10.002276 99
  124.07569 6.269073 62
//