ACCESSION: MSBNK-MSSJ-MSJ00741
RECORD_TITLE: Malic acid-[4-13C]; GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-118]+
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 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$NAME: Malic acid-[4-13C]
CH$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 233.10238

PK$SPLASH: splash10-00dr-6940000000-320b9c52b292101bef2b
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  101.15 C4H9OSi+ 101.04172 1072
  117.15 C4H9O2Si+ 117.03663 969
  118.1 C3(13C)H9O2Si+ 118.04000 508
  189.15 C7H17O2Si2+ 189.07616 391
  233.1 C9H21O3Si2+ 233.10238 10.2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  73 13322 999
  101.15 682 51
  117.15 1249 93
  118.1 399 29
  143.1 199 14
  145.1 186 13
  147.1 174 13
  148.1 380 28
  163.1 180 13
  189.15 10212 765
  191.1 5774 432
  204.1 134 10
  205.1 258 19
  218.2 1620 121
  233.1 5774 432
  234.2 954 71
//