MassBank Record: KO000651



 Digalacturonic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000651
RECORD_TITLE: Digalacturonic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 369 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-030r-1900000000-e62b203251d54c600825 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 57.200 24752.5 3 59.100 346535.0 40 69.200 74257.5 8 71.300 247525.0 28 73.200 2509903.5 286 83.100 54455.5 6 85.300 1143565.5 130 87.100 371287.5 42 89.100 1316833.0 150 95.200 267327.0 30 96.900 297030.0 34 98.900 400990.5 46 100.900 2643567.0 301 103.000 1480199.5 169 110.900 24752.5 3 113.300 5980204.0 682 115.100 8762385.0 999 119.100 103960.5 12 129.000 148515.0 17 131.000 6069313.0 692 132.900 618812.5 71 143.000 39604.0 5 147.100 29703.0 3 149.300 94059.5 11 156.800 1668318.5 190 163.400 113861.5 13 173.200 282178.5 32 174.900 2455448.0 280 193.400 3202973.5 365 235.200 2094061.5 239 291.000 94059.5 11 295.300 44554.5 5 309.200 381188.5 43 //