MassBank Record: MSBNK-EPA-ENTACT_AGILENT001290
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
//