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MassBank Record: MSBNK-MSSJ-MSJ00715

Malic acid-[2-13C]; GC-EI-Q; MS; POSITIVE; 3TBDMS-derivative

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00715
RECORD_TITLE: Malic acid-[2-13C]; GC-EI-Q; MS; POSITIVE; 3TBDMS-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 2.
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$NAME: Malic acid-[2-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02152
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)/i2+1
CH$LINK: CHEMSPIDER 49071373
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-VQEHIDDOSA-N
CH$LINK: PUBCHEM CID:71309137

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$SPLASH: splash10-00di-9620200000-5c9d993aabc53d2cfbfd
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  218.1 C8(13C)H21O2Si2+H21O2Si2+ 218.11082 49.6
  318.2 C14(13C)H33O3Si2+ 318.19963 1.16
  350.2 C14(13C)H37O3Si3+ 350.20786 22.4
  392.2 C16(13C)H39O4Si3+ 392.21842 47.0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56 255466 101
  57 79001 31
  58 41161 16
  59 155458 61
  70.1 32980 13
  73.05 2510772 999
  74.05 223536 88
  75.05 270170 107
  85.1 35897 14
  99.05 39991 15
  102.05 37083 14
  115.15 698391 277
  116.15 84641 33
  117.1 44545 17
  130.1 42702 16
  131.1 27950 11
  133.1 264182 105
  134.1 36375 14
  135.05 29809 11
  147.15 725896 288
  148.1 117807 46
  149.1 131932 52
  176.1 41786 16
  189.1 224218 89
  190.1 44513 17
  191.1 28510 11
  204.05 26277 10
  207.05 42327 16
  214.1 40569 16
  218.1 102263 40
  260.1 43175 17
  288.15 420388 167
  289.15 91565 36
  290.15 46483 18
  318.2 33553 13
  348.2 52393 20
  350.2 61862 24
  392.2 70127 27
  404.2 127961 50
  405.2 44271 17
  420.2 536295 213
  421.2 176050 70
  422.2 89250 35
  462.25 25920 10
//

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