ACCESSION: MSBNK-MSSJ-MSJ00768
RECORD_TITLE: Malic acid-[3-13C]; 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 3.
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$NAME: Malic acid-[3-13C]
CH$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 476.28095
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 420.21334

PK$SPLASH: splash10-01bi-1911200000-047e2833193505839928
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  218.3 C8(13C)H21O2Si2+ 218.11082 867
  349.2 C15H37O3Si3+ 349.20450 12.9
  392.4 C16(13C)H39O4Si3+ 392.21842 463
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.1 1902 25
  73 18034 239
  115.1 75337 999
  132.7 3297 43
  147.15 19057 252
  159.25 2323 30
  189.15 35649 472
  190.95 1319 17
  214.05 5567 73
  218.3 8644 114
  246.3 922 12
  288.05 7779 103
  348.25 12137 160
  349.2 1116 14
  376.45 2003 26
  392.4 12004 159
  404.1 5778 76
  420.1 25401 336
//