ACCESSION: MSBNK-MSSJ-MSJ00734
RECORD_TITLE: Malic acid-[3-13C]; 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 3.
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$NAME: Malic acid-[3-13C]
CH$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
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 336.11944

PK$SPLASH: splash10-052b-1839000000-53b42d9effdd5f040f80
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  117 C4H9O2Si+ 117.03663 313
  308.2 C10(13C)H27O4Si3+ 308.12452 245
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56 343 42
  73.05 1347 167
  100 593 73
  117 532 66
  144 110 13
  147.15 8027 999
  149.1 281 34
  172.05 864 107
  174.1 170 21
  176 817 101
  218 193 23
  246.15 1139 141
  263.85 785 97
  264.8 3100 385
  308.2 7097 883
  320.3 799 99
  336.15 4106 510
//