ACCESSION: MSBNK-MSSJ-MSJ00724
RECORD_TITLE: Citric acid-[1,2,3,4,5,6-13C6]; GC-EI-QQ; MS2; POSITIVE; CID 15 V; 4 TMS-derivative; [M-208]+
DATE: 2021.09.13
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 1,2,3,4,5,6.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material pages 15 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$NAME: Citric acid-[1,2,3,4,5,6-13C6]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₆H₈O₇
CH$EXACT_MASS: 192.02701
CH$SMILES: [13CH2]([13C](=O)O)[13C]([13CH2][13C](=O)O)([13C](=O)O)O
CH$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)/i1+1,2+1,3+1,4+1,5+1,6+1
CH$LINK: CHEMSPIDER 17345064
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-IDEBNGHGSA-N
CH$LINK: PUBCHEM CID:16217547

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 60 C (Duration 3.5 min)-325 C (rate:10 C/min; Duration 10 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C18H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$FOCUSED_ION: PRECURSOR_M/Z 278.11407

PK$SPLASH: splash10-00di-9300000000-169c3ccd5078c834c4a3
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  278.1 C6(13C5)H21O4Si2+ [M+4TMS-13C(O)OTMS-OTMS-H]+ 278.11407 50.6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.05 912319 139
  72.1 90507 13
  73.05 6549080 999
  74.1 72477 11
  91.1 149627 22
  116.05 96208 14
  143.05 144815 22
  147.1 404541 61
  188.05 2476581 377
  249.15 77325 11
  278.1 251095 38
//