ACCESSION: MSBNK-MSSJ-MSJ00774
RECORD_TITLE: Malic acid-[3-13C]; GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-159]+
DATE: 2021.10.13
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 page 28 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$SMILES: C(C(C(=O)O)O)C(=O)O
CH$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$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 476.28096
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 318.19963

PK$SPLASH: splash10-014i-1946000000-6c799dca020742b1796e
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  318.05 C14(13C)H33O3Si2+ 318.19963 470
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  63 71 10
  73.2 1434 218
  82.2 68 10
  85.2 74 11
  89.2 394 59
  112.2 66 10
  115.15 6565 999
  137.2 74 11
  144.2 612 93
  186.2 2207 335
  213.2 76 11
  223.2 66 10
  239.2 71 10
  245.2 94 14
  254.2 70 10
  264.2 81 12
  267.2 73 11
  273.2 215 32
  274.35 2547 387
  275.3 766 116
  282.3 82 12
  293.3 66 10
  294.3 73 11
  300.3 100 15
  318.05 6532 994
  320.1 98 14
  331.1 82 12
//