MassBank Record: MSBNK-Keio_Univ-KO003699
ACCESSION: MSBNK-Keio_Univ-KO003699
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P032
CH$NAME: Pantothenate
CH$NAME: (R)-Pantothenate
CH$NAME: Pantothenic acid
CH$NAME: D-(+)-Pantothenic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H17NO5
CH$EXACT_MASS: 219.11067
CH$SMILES: OCC(C)(C)[C@@H](O)C(=O)NCCC(O)=O
CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
CH$LINK: CAS
79-83-4
CH$LINK: CHEBI
7916
CH$LINK: KEGG
C00864
CH$LINK: NIKKAJI
J4.242K
CH$LINK: PUBCHEM
SID:4121
CH$LINK: INCHIKEY
GHOKWGTUZJEAQD-ZETCQYMHSA-N
CH$LINK: COMPTOX
DTXSID9023417
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 220
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-9000000000-421f28522574e5fa8eae
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
41.000 341584.5 151
42.300 39604.0 18
43.000 589109.5 261
45.100 108911.0 48
53.200 29703.0 13
55.300 673268.0 299
56.100 410891.5 182
57.200 341584.5 151
59.000 267327.0 119
65.200 217822.0 97
67.300 1173268.5 520
67.900 59406.0 26
68.900 178218.0 79
69.900 2252477.5 999
72.000 613862.0 272
72.700 207921.0 92
74.000 89109.0 40
79.200 153465.5 68
79.900 74257.5 33
81.100 232673.5 103
82.900 99010.0 44
84.900 133663.5 59
90.000 113861.5 50
90.900 217822.0 97
94.400 29703.0 13
95.100 217822.0 97
96.000 232673.5 103
97.200 84158.5 37
98.000 163366.5 72
105.200 44554.5 20
109.000 19802.0 9
117.000 14851.5 7
123.800 99010.0 44
127.900 39604.0 18
//