ACCESSION: MSBNK-MSSJ-MSJ00714
RECORD_TITLE: Malic acid-[1-13C]; 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.
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$NAME: Malic acid-[1-13C]
CH$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)/i4+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-AZXPZELESA-N
CH$LINK: PUBCHEM CID:25214506

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$SPLASH: splash10-00di-9400100000-c5002159ea04a11903e8
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  217.1 C9H21O2Si2+ 217.10746 34.4
  318.2 C14(13C)H33O3Si2+ 318.19963 1.16
  391.15 C17H39O4Si3+ 391.21507 166
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.05 21277 24
  56.05 68099 79
  57.05 52068 60
  58 17962 20
  59.05 55918 65
  69.05 9083 10
  73.05 858213 999
  74.05 74659 86
  75.05 100388 116
  85.05 11226 13
  89.05 9785 11
  99.05 14013 16
  101.05 14489 16
  115.1 157214 183
  116.15 18805 21
  117.1 12889 14
  130.05 10231 11
  131.05 8960 10
  133.05 78190 91
  134.1 11482 13
  135.05 10775 12
  147.1 168359 196
  148.1 27622 32
  149.1 30634 35
  175.05 11124 12
  189.1 27918 32
  207 12007 13
  217.1 11954 13
  288.1 90082 104
  289.1 19004 22
  290.1 9382 10
  318.2 19314 22
  383.1 17540 20
  391.15 9876 11
  404.1 19966 23
  420.15 109201 127
  421.15 38992 45
  422.15 18135 21
//