ACCESSION: MSBNK-MSSJ-MSJ00699
RECORD_TITLE: Malic acid-[1,2,3,4-13C4]; GC-EI-Q; MS; POSITIVE; 3 TMS-derivative
DATE: 2021.09.24
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 Fig.1, Fig.2(a) and Table 1, and Supplemental material page 7 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: 134.021525
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$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$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 350.140106
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS

PK$SPLASH: splash10-00di-9410000000-c64d04918665dbc80f6e
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  103.05 C2(13C2)H9OSi+ [M+3TMS-CC(O)OTMS-C(O)OTMS-CH3]+ 103.04843 15.3
  118.05 C3(13C)H9O2Si+ [C(O)OTMS]+ 118.03999 84.8
  191.05 C5(13C2)H17O2Si2+ [M+3TMS-C(O)OTMS-CO-CH3]+) 191.08287 172
  236.1 C6(13C3)H21O3Si2+ [M+3TMS-C(O)OTMS]+ 236.11244 52.7
  310.1 C8(13C3)H27O4Si3+ [M+3TMS-CO-CH3]+ 310.13123 101
  339.1 C8(13C4)H27O5Si3+ [M+3TMS-CH3]+ 339.12950 87.0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.05 30670 13
  58.05 217279 92
  59.05 126559 53
  61 30338 12
  72.15 88904 37
  73.05 2344202 999
  74.05 244763 104
  75.05 345970 147
  76.05 24895 10
  89.05 30612 13
  103.05 111204 47
  117.05 24375 10
  118.05 68264 29
  119.05 26168 11
  131.1 96050 40
  132.05 30400 12
  133.05 172195 73
  134.05 28911 12
  146.15 33145 14
  147.1 798177 340
  148.1 136591 58
  149.1 85070 36
  175.05 29484 12
  177.05 53814 22
  179.05 25620 10
  191.05 120945 51
  192.05 58076 24
  220.05 33655 14
  236.1 192502 82
  237.05 33201 14
  249.1 96913 41
  266.1 27591 11
  299.05 29457 12
  310.1 26836 11
  339.1 36210 15
//