ACCESSION: MSBNK-MSSJ-MSJ00767
RECORD_TITLE: Malic acid-[2-13C]; GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-57]+
DATE: 2021.10.12
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 2.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Supplemental material page 27 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$NAME: Malic acid-[2-13C]
CH$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)/i2+1
CH$LINK: CAS 143435-96-5
CH$LINK: CHEMSPIDER 49071373
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-VQEHIDDOSA-N
CH$LINK: PUBCHEM CID:71309137

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 476.28095
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 420.21334

PK$SPLASH: splash10-01b9-1912200000-60c5fe280cdcabbfaf12
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  218.2 C8(13C)H21O2Si2+ 218.11082 409
  350.3 C14(13C)H37O3Si3+ 350.20786 263
  392.35 C16(13C)H39O4Si3+ 392.21842 335
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  70 809 12
  73.15 19837 300
  89.1 662 9
  115.1 66022 999
  130.1 807 12
  132.75 1260 19
  147.05 11806 178
  189.1 29410 445
  214.1 1476 22
  218.2 7215 109
  246.2 682 10
  260.45 4907 74
  287.5 862 13
  348.15 4136 62
  350.3 5118 77
  376.1 2954 44
  392.35 10547 159
  393.05 4278 64
  404.3 4585 69
  420.2 25871 391
//