ACCESSION: MSBNK-MSSJ-MSJ00748
RECORD_TITLE: Citric acid-[1,2,3,4,5,6-13C6]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
DATE: 2021.10.28
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 Supplemental material page 21 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$SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O
CH$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)/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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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 648.372913
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 465.22502

PK$SPLASH: splash10-00r2-3911100000-009f896f547082e3307c
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  304 C8(13C5)H23O4Si2+ 304.12972 427
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.05 43580 30
  73.1 952303 662
  74.05 16138 11
  115.1 553735 385
  133.15 33165 23
  147.1 1436052 999
  148.15 38256 26
  149.1 251910 175
  189.2 230812 160
  191.2 22032 15
  258.05 23149 16
  259.1 507775 353
  304 25527 17
  333.15 174194 121
  335.25 26785 18
  351.1 15253 10
  391.2 146106 101
  420.5 16620 11
  465.1 406399 282
//