ACCESSION: MSBNK-MSSJ-MSJ00718
RECORD_TITLE: Malic acid-[1,2,3,4-13C4]; GC-EI-Q; MS; POSITIVE; 3 TBDMS-derivative
DATE: 2021.10.05
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 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$NAME: Malic acid-[1,2,3,4-13C4]
CH$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+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 48060182
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-JCDJMFQYSA-N
CH$LINK: PUBCHEM CID: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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$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$SPLASH: splash10-00di-9710000000-936222dbbd48a4709cd0
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  219.25 C7(13C2)H21O2Si2+ 219.11417 620
  350.25 C14(13C)H37O3Si3+ 350.20786 120
  394.25 C14(13C3)H39O4Si3+ 394.22513 63.1
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  56.1 13757 11
  57.1 40833 34
  58.05 112429 94
  59 59026 49
  71.1 21276 17
  72.15 29093 24
  73.05 1186986 999
  74.05 97094 81
  75.05 142136 119
  85.1 20267 17
  99.1 18095 15
  103.05 22539 18
  115.1 342486 288
  116.1 41930 35
  117.1 22187 18
  131.05 17528 14
  133.05 152736 128
  134 26404 22
  135 15533 13
  147.1 340128 286
  148.1 58776 49
  149.1 93391 78
  150.05 16011 13
  151.05 16575 13
  177.05 33890 28
  178.05 24445 20
  189.15 139416 117
  190.1 31247 26
  191.15 13804 11
  206.1 16113 13
  207.05 30162 25
  217.1 20314 17
  219.25 43109 36
  220.15 12877 10
  221.15 15156 12
  262.15 16390 13
  291.15 135518 114
  292.15 26021 21
  293.2 12138 10
  349.35 29040 24
  350.25 30595 25
  394.25 37500 31
  395.25 13949 11
  407.2 32431 27
  423.25 95704 80
  424.3 28741 24
  425.3 13045 10
//