ACCESSION: MSBNK-MSSJ-MSJ00742
RECORD_TITLE: Malic acid-[1,2,3,4-13C4]; GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-118]+
DATE: 2021.10.25
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.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Supplemental material pages 20 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$NAME: Malic acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₄H₆O₅
CH$EXACT_MASS: 134.02153
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 48060182
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-JCDJMFQYSA-N
CH$LINK: PUBCHEM 71749880

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 V
AC$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$FOCUSED_ION: DERIVATIVE_FORM C13H30O5Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 350.14011
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$FOCUSED_ION: PRECURSOR_M/Z 236.11243

PK$SPLASH: splash10-000f-4950000000-c153c2f7a2f2aa126304
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  103.05 C2(13C2)H9OSi+ 103.04843 15.2
  118.05 C3(13C)H9O2Si+ 118.03999 84.8
  191.15 C5(13C2)H17O2Si2+ 191.08287 351
  236.1 C6(13C3)H21O3Si2+ 236.11244 52.7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  73.05 1413950 641
  91.05 138334 62
  103.05 57332 25
  118.05 243760 110
  146.1 27740 12
  191.15 2203048 999
  192.1 809855 367
  236.1 2099460 952
//