ACCESSION: MSBNK-Keio_Univ-KO000653
RECORD_TITLE: Digalacturonic acid; LC-ESI-QQ; MS2; CE:50 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
CH$LINK: INCHIKEY IGSYEZFZPOZFNC-LKIWRGPLSA-N
CH$LINK: COMPTOX DTXSID10974440

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 369
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dr-9300000000-9b931b9a2124b234e1c9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.400 64356.5 15
  44.800 79208.0 18
  51.300 59406.0 14
  54.900 94059.5 21
  57.000 301980.5 69
  59.200 2108913.0 480
  69.000 113861.5 26
  70.900 2326735.0 529
  73.100 4391093.5 999
  74.800 103960.5 24
  78.900 39604.0 9
  82.900 306931.0 70
  83.600 39604.0 9
  85.200 3222775.5 733
  87.100 361386.5 82
  89.300 648515.5 148
  95.100 628713.5 143
  97.200 232673.5 53
  99.300 272277.5 62
  101.000 930694.0 212
  103.200 415842.0 95
  110.900 29703.0 7
  113.100 2311883.5 526
  115.200 2024754.5 461
  131.300 301980.5 69
  133.000 94059.5 21
  139.300 24752.5 6
  157.100 79208.0 18
  235.300 79208.0 18
//