ACCESSION: MSBNK-NAIST-KNA00814
RECORD_TITLE: Citric acid; LC-ESI-ITFT; MS2; m/z:191.02; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Citrate
CH$NAME: Citric acid
CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid
CH$NAME: 2-Hydroxytricarballylic acid
CH$COMPOUND_CLASS: Natural Product
CH$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: KEGG C00158
CH$LINK: KNAPSACK C00007619
CH$LINK: NIKKAJI J2.824J
CH$LINK: PUBCHEM 3458
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020332

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.056692 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 110.960251
MS$FOCUSED_ION: PRECURSOR_M/Z 191.02

PK$SPLASH: splash10-03di-0900000000-009ac4e65a37a8aa2b24
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  85.234039 3.827692 1
  87.057983 40.546032 10
  101.030975 8.677267 2
  110.960251 4188.933105 999
  128.977707 102.884026 25
  130.993515 16.562008 4
  155.055267 18.245115 4
  163.085403 7.176737 2
  172.998764 944.291443 225
//