MassBank Record: KO000652



 Digalacturonic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000652
RECORD_TITLE: Digalacturonic acid; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 369 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03k9-7900000000-7fce1cdd18f6509e4737 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 50.600 24752.5 5 56.900 118812.0 22 59.200 1029704.0 188 69.000 113861.5 21 71.100 1282179.5 235 73.000 5039609.0 922 74.900 44554.5 8 83.200 222772.5 41 85.100 3237627.0 592 87.100 455446.0 83 89.000 1509902.5 276 95.000 618812.5 113 97.000 341584.5 62 99.000 460396.5 84 100.900 2400992.5 439 103.200 1009902.0 185 112.300 29703.0 5 113.200 5460401.5 999 114.800 5331688.5 975 126.100 29703.0 5 129.000 84158.5 15 130.800 1376239.0 252 133.000 381188.5 70 156.800 435644.0 80 163.500 49505.0 9 172.900 54455.5 10 175.300 118812.0 22 193.300 480198.5 88 217.100 9901.0 2 235.100 891090.0 163 //