ACCESSION: MSBNK-MSSJ-MSJ00697
RECORD_TITLE: Malic acid-[3-13C]; GC-EI-Q; MS; POSITIVE; 3 TMS-derivative
DATE: 2021.09.16
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 Fig.1(d), 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$NAME: Malic acid-[3-13C]
CH$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)/i1+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-OUBTZVSYSA-N
CH$LINK: PUBCHEM CID:153695700

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 351.14345
MS$FOCUSED_ION: DERIVATIVE_TYPE 3TMS

PK$SPLASH: splash10-00dj-9820000000-728c12adba44707ea154
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  102 C3(13C)H9OSi+ [M+3TMS-C(O)OTMS-C(O)OTMS-CH3]+ 102.04507 442
  117.05 C4H9O2Si+ [C(O)OTMS]+ 117.03663 114
  234.05 C8(13C)H21O3Si2+ [M+3TMS-C(O)OTMS]+ 234.10573 238
  336.1 C11(13C)H27O5Si3+ [M+3TMS-CH3]+ 336.11944 57.8
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  49.9 95046 11
  50.9 350814 41
  51.9 120190 14
  53.9 84590 10
  54.95 147117 17
  55.9 2083922 248
  56.9 194622 23
  57.95 304377 36
  58.95 1043146 124
  59.95 161828 19
  60.95 372330 44
  70 174767 20
  71.05 111225 13
  72.15 921291 109
  73.15 8383223 999
  74.05 5062305 603
  75 5204823 620
  76 402078 47
  77 251241 29
  78 424724 50
  79 88329 10
  89.25 94941 11
  100 170422 20
  101.05 96204 11
  102 1153767 137
  103 398826 47
  104.05 126585 15
  105 271292 32
  115 119806 14
  117.05 925102 110
  118.05 113559 13
  119 175852 20
  129.05 121431 14
  130 202702 24
  131 561583 66
  132.05 131520 15
  133 1861247 221
  134 282742 33
  135.05 186841 22
  136.05 542952 64
  144.05 315442 37
  146.15 138540 16
  147.1 7481422 891
  148.1 1271498 151
  149.05 849802 101
  150.05 110604 13
  151.05 100450 11
  172 307849 36
  175.05 124968 14
  176.05 657687 78
  177 248209 29
  178.05 92807 11
  179 1381868 164
  180 220662 26
  190.05 1744900 207
  191.05 802793 95
  192.05 242746 28
  193.05 178175 21
  204 102404 12
  205 88460 10
  218 404089 48
  219 93249 11
  221 190716 22
  233.15 107421 12
  234.05 2742418 326
  235.05 523790 62
  236.05 232452 27
  246 1355295 161
  247 274775 32
  248 174433 20
  264.1 230785 27
  265.1 371018 44
  266.1 120228 14
  306.1 148743 17
  307.1 226058 26
  308.1 389746 46
  309.1 108809 12
  320.05 153482 18
  336.1 590046 70
  337.1 156367 18
  338.1 88441 10
//