MassBank Record: MSBNK-Keio_Univ-KO001607
ACCESSION: MSBNK-Keio_Univ-KO001607
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000j-9400000000-d7cac2e845877b5d4c45
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
44.200 2212873.5 61
46.000 59406.0 2
59.100 732674.0 20
59.800 39604.0 1
71.000 17851503.0 490
72.200 826733.5 23
74.000 64356.5 2
79.100 59406.0 2
85.800 19802.0 1
88.200 36396076.0 999
88.700 1059407.0 29
98.000 410891.5 11
99.200 5940600.0 163
101.100 1376239.0 38
107.200 29703.0 1
114.500 69307.0 2
116.300 4608915.5 127
123.900 118812.0 3
125.200 19802.0 1
125.800 89109.0 2
127.900 54455.5 1
128.900 1415843.0 39
144.200 34653.5 1
145.100 34653.5 1
146.100 21881210.0 601
157.100 29703.0 1
158.300 148515.0 4
170.800 34653.5 1
185.000 99010.0 3
218.200 163366.5 4
//
system version 2.2.6-SNAPSHOT