ACCESSION: MSBNK-Keio_Univ-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
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 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
//