MassBank Record: MSBNK-Keio_Univ-KO003697
ACCESSION: MSBNK-Keio_Univ-KO003697
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 220
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006x-9200000000-475c18425c9352988ee1
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
41.000 44554.5 3
43.000 445545.0 33
44.900 222772.5 17
48.100 64356.5 5
55.000 183168.5 14
57.200 896040.5 67
59.200 915842.5 69
60.100 39604.0 3
65.200 34653.5 3
67.200 965347.5 72
69.000 950496.0 71
70.100 1158417.0 87
70.900 54455.5 4
72.000 6910898.0 519
73.000 1103961.5 83
73.900 475248.0 36
79.100 39604.0 3
81.200 193069.5 14
83.000 376238.0 28
85.200 3470300.5 261
86.300 292079.5 22
87.100 198020.0 15
88.300 14851.5 1
90.100 13306944.0 999
91.000 495050.0 37
95.000 1524754.0 114
95.900 465347.0 35
96.800 74257.5 6
98.000 5039609.0 378
99.100 128713.0 10
99.800 450495.5 34
101.800 34653.5 3
103.100 1400991.5 105
105.900 44554.5 3
106.900 44554.5 3
110.100 29703.0 2
111.500 54455.5 4
112.300 133663.5 10
113.100 1103961.5 83
114.500 39604.0 3
116.100 717822.5 54
117.300 14851.5 1
118.800 29703.0 2
124.000 5123767.5 385
126.700 14851.5 1
128.600 34653.5 3
129.900 103960.5 8
131.000 64356.5 5
133.000 19802.0 1
135.700 9901.0 1
142.200 1698021.5 127
143.300 59406.0 4
147.900 54455.5 4
156.100 183168.5 14
157.100 44554.5 3
160.200 227723.0 17
166.000 143564.5 11
170.500 44554.5 3
174.200 14851.5 1
184.200 594060.0 45
187.900 24752.5 2
202.400 603961.0 45
202.700 133663.5 10
204.400 74257.5 6
220.100 123762.5 9
//