ACCESSION: MSBNK-EPA-ENTACT_AGILENT001294
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-0006-9200000000-6db0210f95851065b76c
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  30.033826 12.113617 121
  41.038577 3.826717 38
  43.017841 27.345068 273
  45.033491 7.485829 74
  55.017841 2.024685 20
  55.054227 1.505807 15
  57.069877 14.526737 145
  59.049141 11.006465 109
  67.054227 8.28516 82
  69.069877 8.264607 82
  70.02874 7.683033 76
  72.04439 30.18146 301
  73.028406 4.868651 48
  74.023655 1.627438 16
  83.049141 1.869367 18
  85.064791 23.074796 230
  86.096426 3.406777 34
  87.080441 2.810479 28
  90.054955 100.000003 999
  90.09134 2.136692 21
  90.103916 1.099295 10
  95.049141 10.267614 102
  96.080776 2.835842 28
  98.023655 32.345852 323
  100.039305 3.341079 33
  103.075356 9.2176 92
  112.07569 1.032421 10
  113.059706 4.531176 45
  116.034219 6.399958 63
  124.07569 27.047259 270
  142.086255 9.107628 90
  156.101905 1.81548 18
  160.09682 2.630005 26
  166.086255 2.011889 20
  174.11247 1.022883 10
  184.09682 11.043071 110
  202.107384 10.989274 109
  220.117949 2.041483 20
//