ACCESSION: MSBNK-MSSJ-MSJ00717
RECORD_TITLE: Malic acid-[4-13C]; GC-EI-Q; MS; POSITIVE; 3 TBDMS-derivative
DATE: 2021.09.21
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 4.
COMMENT: Annotation of fragment ions (PCK$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$NAME: Malic acid-[4-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₄H₆O₅
CH$EXACT_MASS: 134.02153
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)/i3+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-LBPDFUHNSA-N

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$SPLASH: splash10-00di-9620300000-ff1ac17a1aae3613aa75
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  217.05 C9H21O2Si2+ 217.10746 365
  318.15 C14(13C)H33O3Si2+ 318.19963 156
  349.15 C15H37O3Si3+ 349.20450 156
  392.15 C16(13C)H39O4Si3+ 392.21842 174
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55 226638 85
  56 88783 33
  57.05 101939 38
  58 53466 20
  59 192074 72
  69.05 31731 11
  72.15 30707 11
  73.05 2641445 999
  74.05 239315 90
  75.05 298331 112
  85.05 38895 14
  99.05 48133 18
  101.05 50380 19
  115.1 812084 307
  116.1 99258 37
  117.1 56454 21
  129.05 37875 14
  131.05 46849 17
  133.05 331481 125
  134.05 45023 16
  135.05 35693 13
  147.1 836759 316
  148.1 131618 49
  149.1 145734 55
  175.05 54256 20
  177 27674 10
  189.05 244291 92
  190.05 48848 18
  191.05 29540 11
  207 55143 20
  214.05 45958 17
  217.05 104758 39
  260.1 40796 15
  288.1 531862 201
  289.1 118796 44
  290.1 57977 21
  318.15 33797 12
  330.1 29234 11
  347.2 40516 15
  349.15 62098 23
  392.15 75750 28
  404.1 148721 56
  405.1 52174 19
  420.15 728955 275
  421.15 238434 90
  422.15 117951 44
  423.15 28628 10
  462.15 37040 13
//