ACCESSION: MSBNK-MSSJ-MSJ00753
RECORD_TITLE: Citric acid-[1,5-13C2]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-291]+
DATE: 2021.09.30
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
COPYRIGHT: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
PUBLICATION: Nobuyuki Okahashi et al. Mass Spectrometry 2019 vol. 8, A0073.
COMMENT: The sample analyzed is labeled with 13C at the carbon atom 1,5.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material page 22 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Citric acid-[1,5-13C2]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₆H₈O₇
CH$EXACT_MASS: 192.02701
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)/i3+1,4+1
CH$LINK: CAS 302912-06-7
CH$LINK: CHEMSPIDER 8488970
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-CQDYUVAPSA-N
CH$LINK: PUBCHEM CID:10313505

AC$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 70 C (Duration 2 min)-280 C (rate:10 C/min; Duration 3 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C30H64O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 648.37291
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 359.19790

PK$SPLASH: splash10-05fr-8229000000-102addfbd19031bcaad5
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  359.2 C15(13C2)H33O4Si2+ 359.19790 5.85
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  73.1 95474 999
  112.95 1196 12
  115.15 22443 234
  184 1262 13
  227.2 32106 335
  245.05 1912 19
  314.15 9831 102
  315.85 1652 17
  343.25 1991 20
  358.25 1078 11
  359.2 92513 968
//