ACCESSION: MSBNK-MSSJ-MSJ00736
RECORD_TITLE: Malic acid-[1,2,3,4-13C4]; GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-15]+
DATE: 2021.10.19
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 19 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: 134.02152
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 339.12950

PK$SPLASH: splash10-03y1-0449000000-65fef11ae6ee1d58d683
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  118.1 C3(13C)H9O2Si+ 118.03999 508
  266.2 C8(13C)H25O3Si3+ 266.11396 323
  310.15 C8(13C3)H27O4Si3+ 310.13123 60.5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  73.1 29051 98
  91 7013 23
  118.1 6398 21
  147.1 116263 395
  149.1 46233 157
  167.15 3142 10
  175.05 25874 88
  177.2 17419 59
  220.15 13510 45
  237.05 4753 16
  249.15 13971 47
  265.15 128729 437
  266.2 76540 260
  294.05 4242 14
  310.15 293795 999
  323.1 14988 50
  339.1 173464 589
//