ACCESSION: MSBNK-MSSJ-MSJ00740
RECORD_TITLE: Malic acid-[3-13C]; GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-117]+
DATE: 2021.10.27
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 3.
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$NAME: Malic acid-[3-13C]
CH$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)/i1+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-OUBTZVSYSA-N
CH$LINK: PUBCHEM CID:153695700

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 234.10573

PK$SPLASH: splash10-007o-5950000000-4064895641513c8a1096
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  102.1 C3(13C)H9OSi+ 102.04507 538
  117.1 C4H9O2Si+ 117.03663 541
  190.15 C6(13C)H17O2Si2+ 190.07952 371
  234.15 C8(13C)H21O3Si2+ 234.10573 189
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  73.1 86889 999
  102.1 5540 63
  103.2 2172 24
  117.1 11268 129
  128.05 1775 20
  144.1 15876 182
  189.1 2937 33
  190.15 73475 844
  191.1 30881 355
  205.2 4601 52
  234.15 78675 904
//