ACCESSION: MSBNK-Keio_Univ-KO000383
RECORD_TITLE: Citric 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 C005

CH$NAME: Citrate
CH$NAME: 2-Hydroxytricarballylic acid
CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid
CH$NAME: Citric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₈O₇
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(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$LINK: CHEBI 30769
CH$LINK: CHEMPDB CIT
CH$LINK: KEGG C00158
CH$LINK: NIKKAJI J2.824J
CH$LINK: PUBCHEM SID:3458
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020332

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$FOCUSED_ION: PRECURSOR_M/Z 191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01p9-9500000000-9a502981b0a9e1ea35ad
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  37.100 49505.0 5
  41.200 173267.5 16
  43.100 247525.0 23
  57.100 1143565.5 109
  59.100 123762.5 12
  63.900 69307.0 7
  67.200 1287130.0 122
  85.100 5178223.0 492
  87.100 8900999.0 845
  103.200 89109.0 8
  111.100 10524763.0 999
  129.200 163366.5 16
  148.200 24752.5 2
  154.600 29703.0 3
//