ACCESSION: MSBNK-MSSJ-MSJ00735
RECORD_TITLE: Malic acid-[4-13C]; 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 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$NAME: Malic acid-[4-13C]
CH$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)/i3+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-LBPDFUHNSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 V
AC$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 336.11944

PK$SPLASH: splash10-052b-1967000000-9898d8e10e0cfc20651e
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  118.15 C3(13C)H9O2Si+ 118.03999 932
  265.15 C9H25O3Si3+ 265.11060 149
  308.2 C10(13C)H27O4Si3+ 308.12452 245
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  54.95 1319 18
  73 14574 208
  118.15 3520 50
  144.05 1547 22
  147.1 69689 999
  149.1 729 10
  172.1 6402 91
  174.05 800 11
  175.1 5858 84
  218.1 3796 54
  221.15 902 12
  246.05 3236 46
  263.2 32383 464
  265.15 25938 371
  308.2 43900 629
  320.1 5582 80
  336.1 26057 373
//