MassBank Record: KO000650



 Digalacturonic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000650
RECORD_TITLE: Digalacturonic 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 D100

CH$NAME: Digalacturonate CH$NAME: Digalacturonic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H18O13 CH$EXACT_MASS: 370.07474 CH$SMILES: OC(=O)C(O1)C(O)C(O)C(O)C1OC(C(O)2)C(C(O)=O)OC(O)C(O)2 CH$IUPAC: InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 CH$LINK: CAS 5894-59-7 CH$LINK: KEGG C02273 CH$LINK: PUBCHEM SID:5333
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 369 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00xr-0903000000-d12eea92cc4194a6056f PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 59.300 79208.0 5 72.800 272277.5 18 85.500 123762.5 8 87.000 59406.0 4 89.100 217822.0 15 96.800 99010.0 7 98.600 69307.0 5 101.300 732674.0 50 102.800 589109.5 40 112.500 29703.0 2 113.200 1381189.5 93 115.100 3485152.0 236 118.900 39604.0 3 128.900 84158.5 6 129.400 44554.5 3 130.900 7024759.5 475 133.300 138614.0 9 142.900 24752.5 2 157.200 1351486.5 91 173.200 237624.0 16 174.900 14762391.0 999 193.300 7113868.5 481 195.000 118812.0 8 200.700 19802.0 1 230.800 14851.5 1 235.000 653466.0 44 265.200 29703.0 2 276.900 64356.5 4 287.200 24752.5 2 291.200 306931.0 21 295.300 232673.5 16 309.400 6039610.0 409 351.300 89109.0 6 369.300 6801987.0 460 //