ACCESSION: MSBNK-MSSJ-MSJ00716
RECORD_TITLE: Malic acid-[3-13C]; GC-EI-Q; MS; POSITIVE; 3 TBDMS-derivative
DATE: 2021.09.07
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 Table 1 and Supplemental material page 12 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$SMILES: O=C(O)C(O)CC(=O)O
CH$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$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
AC$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 70 C (Duration 2 min)-280 C (rate:10 C/min; Duration 3 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C22H48O5Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 476.28095
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS

PK$SPLASH: splash10-00di-9610200000-8651fc6bccc0e4f9a9a0
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  318.2 C14(13C)H33O3Si2+ [M+3TBDMS-C(O)OTBDMS]+ 318.19963 1.16
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  56 264753 102
  57 82926 32
  58 42945 16
  59 159922 62
  70.1 34863 13
  73.05 2575142 999
  74.05 229765 89
  75.05 282923 109
  85.1 38986 15
  99.1 41900 16
  102.05 36794 14
  115.15 717072 278
  116.15 87118 33
  117.1 48657 18
  130.1 43980 17
  131.1 36714 14
  133.05 256558 99
  134.1 39964 15
  135.1 31260 12
  147.15 756132 293
  148.15 117600 45
  149.1 131314 50
  176.05 41987 16
  177.05 28935 11
  189.1 234482 91
  190.1 47318 18
  191.1 26394 10
  207.05 43028 16
  214.1 40906 15
  218.1 107679 41
  246.1 30198 11
  260.1 45519 17
  288.15 429961 166
  289.15 92072 35
  290.15 44343 17
  318.2 33807 13
  348.25 48458 18
  349.2 68242 26
  392.2 68410 26
  404.2 128022 49
  405.2 44567 17
  420.2 533468 206
  421.2 183785 71
  422.2 85692 33
  462.2 25991 10
//