MassBank Record: MSBNK-EPA-ENTACT_AGILENT001293
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
//