ACCESSION: MSBNK-MSSJ-MSJ00752
RECORD_TITLE: Citric acid-[6-13C]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-292]+
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 6.
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$NAME: Citric acid-[6-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₆H₈O₇
CH$EXACT_MASS: 192.0270
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)/i5+1
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-HOSYLAQJSA-N

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 357.19119

PK$SPLASH: splash10-05fr-8239000000-50b58e13c11b2f91cd02
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  357.2 C17H33O4Si2+ 357.19119 24.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  73.15 89747 999
  115.1 26246 292
  147.05 1758 19
  183.3 1418 15
  225.1 38585 429
  243 1918 21
  313.25 9765 108
  315.3 2215 24
  341.15 1760 19
  356.25 1597 17
  357.2 78910 878
//