MassBank Record: MSBNK-Keio_Univ-KO000516
ACCESSION: MSBNK-Keio_Univ-KO000516
RECORD_TITLE: Citramalic acid; LC-ESI-QQ; MS2; CE:20 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 C108
CH$NAME: S-Citramalic acid
CH$NAME: (2S)-2-Hydroxy-2-methylbutanedioate
CH$NAME: L-(+)-2-Methylmalic acid
CH$NAME: L-alpha-Hydroxypyrotartaric acid
CH$NAME: L-Citramalic acid
CH$NAME: (S)-2-Hydroxy-2-methylsuccinic acid
CH$NAME: (S)-2-Methylmalate
CH$NAME: (S)-2-Methylmalic acid
CH$NAME: S-alpha-Hydroxypyrotartaric acid
CH$NAME: (S)-(+)-Citramailc acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H8O5
CH$EXACT_MASS: 148.03717
CH$SMILES: C[C@](CC(=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1
CH$LINK: CAS
6236-09-5
CH$LINK: CHEBI
29003
CH$LINK: CHEMSPIDER
390304
CH$LINK: INCHIKEY
XFTRTWQBIOMVPK-YFKPBYRVSA-N
CH$LINK: KEGG
C02614
CH$LINK: KNAPSACK
C00001181
CH$LINK: PUBCHEM
CID:441696
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 147
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9400000000-8bbb93a547afca5ebcd1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
41.400 24752.5 1
42.900 44554.5 2
44.700 34653.5 2
56.900 1445546.0 70
59.000 866337.5 42
74.600 64356.5 3
85.100 14633678.0 705
87.300 20747545.5 999
89.000 99010.0 5
100.900 1628714.5 78
103.000 2569309.5 124
104.600 19802.0 1
111.100 99010.0 5
129.000 4460400.5 215
147.100 9158425.0 441
//