ACCESSION: MSBNK-Keio_Univ-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
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 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
//