ACCESSION: MSBNK-MSSJ-MSJ00770
RECORD_TITLE: Malic acid-[1,2,3,4-13C4]; 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 1,2,3,4.
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$NAME: Malic acid-[1,2,3,4-13C4]
CH$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+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 48060182
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-JCDJMFQYSA-N
CH$LINK: PUBCHEM CID:71749880

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 423.22340

PK$SPLASH: splash10-01b9-0912300000-ec3da4458a7856853cbf
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  219 C7(13C2)H21O2Si2+ 219.11417 521
  350.2 C14(13C)H37O3Si3+ 350.20786 22.4
  394.25 C14(13C3)H39O4Si3+ 394.22513 63.1
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.2 28612 25
  73.05 109302 97
  115.1 1121637 999
  133.1 146974 130
  147 79505 70
  149.2 47329 42
  160 21385 19
  189.1 454292 404
  189.9 12228 10
  190.9 55745 49
  217.1 58379 51
  219 87363 77
  247.95 18240 16
  262 28428 25
  291.1 69488 61
  349.05 135599 120
  350.2 70750 63
  378.35 63195 56
  394.25 243069 216
  407.15 57000 50
  422.35 23594 20
  423.25 653437 582
//