ACCESSION: MSBNK-MSSJ-MSJ00695
RECORD_TITLE: Malic acid-[1-13C]; GC-EI-Q; MS; POSITIVE; 3 TMS-derivative
DATE: 2021.09.24
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.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.1, Fig.2(a) and Table 1, and Supplemental material page 7 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$NAME: Malic acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₄H₆O₅
CH$EXACT_MASS: 134.021523
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)/i4+1
CH$LINK: CAS 180991-05-3
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-AZXPZELESA-N
CH$LINK: PUBCHEM CID:25214506

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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 60 C (Duration 3.5 min)-325 C (rate:10 C/min; Duration 10 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C13H30O5Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 350.140106
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS

PK$SPLASH: splash10-00di-9710000000-4a7e6206fac73a4ad197
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  101.05 C4H9OSi+ [M+3TMS-C(O)OTMS-C(O)OTMS-CH3]+ 101.04172 82.0
  117 C4H9O2Si+ [C(O)OTMS]+ 117.03663 313
  189.05 C7H17O2Si2+ [M+3TMS-C(O)OTMS-CO-CH3]+ 189.07616 138
  233 C9H21O3Si2+ [M+3TMS-C(O)OTMS]+ 233.10238 439
  307.1 C11H27O4Si3+ [M+3TMS-CO-CH3]+ 307.12117 68.9
  336.05 C11(13C)H27O5Si3+ [M+3TMS-CH3]+ 336.11944 207
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  50 81538 10
  51.05 285337 37
  52 96689 12
  55.05 229680 30
  56.05 939931 124
  57 110570 14
  58.05 191737 25
  59 583380 77
  60 97910 12
  61 226137 29
  70 98356 12
  71.05 91524 12
  72.15 503997 66
  73.05 7546105 999
  74.05 1340571 177
  75 3373455 446
  76 265502 35
  77 182182 24
  78 318586 42
  100.05 131661 17
  101 573609 75
  102.05 153967 20
  103.05 405408 53
  104 90660 11
  105.05 201447 26
  116.05 91446 12
  117 389446 51
  119 98686 13
  129.05 161568 21
  130.05 96151 12
  131.05 267051 35
  132.05 101474 13
  133 948582 125
  134 139290 18
  135.05 109266 14
  136.05 369949 48
  143.05 144799 19
  144.1 81892 10
  147.05 4303653 569
  148.1 712086 94
  149.05 489302 64
  172 181964 24
  175 334916 44
  176 83222 10
  177 109303 14
  179 1059889 140
  180 162796 21
  189.05 522485 69
  190.05 302168 39
  191 496993 65
  192.05 106649 14
  193 132418 17
  217.05 205437 27
  218 122934 16
  221 90890 11
  233 1311020 173
  234.05 451229 59
  235.05 165779 21
  246 692998 91
  247.05 151205 19
  248 94062 12
  263.1 110348 14
  265.05 182420 24
  306.1 179134 23
  307.1 210374 27
  320.05 79847 10
  336.05 274115 36
  337.05 83850 11
//