ACCESSION: MSBNK-RIKEN_ReSpect-PS001007
RECORD_TITLE: Hydrocerol A, 2-Hydroxy-1,2,3-propanetricarboxylic acid, Citretten, 2-Hydroxypropanetricarboxylic Acid, citrate, Citro, Aciletten, Citric acid,Anhydrous, citr, Chemfill; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Nacalai-T, 09109-85.
COMMENT: PRIMe compound in-house ID 10
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Hydrocerol A
CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid
CH$NAME: Citretten
CH$NAME: 2-Hydroxypropanetricarboxylic Acid
CH$NAME: citrate
CH$NAME: Citro
CH$NAME: Aciletten
CH$NAME: Citric acid,Anhydrous
CH$NAME: citr
CH$NAME: Chemfill
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Citric acid
CH$FORMULA: C₆H₈O₇
CH$EXACT_MASS: 192.123
CH$SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
CH$LINK: CAS 77-92-9
CH$LINK: KEGG C00158
CH$LINK: PUBCHEM CID:311
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020332

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 191.11

PK$SPLASH: splash10-0006-0900000000-d669d359ee6a38a1d4d2
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  111.0 12151.0 68
  190.0 19074.0 106
  191.0 179448.0 999
//