ACCESSION: MSBNK-Keio_Univ-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
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 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
//