ACCESSION: MSBNK-MSSJ-MSJ00696
RECORD_TITLE: Malic acid-[2-13C]; GC-EI-Q; MS; POSITIVE; 3 TMS-derivative
DATE: 2021.09.01
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 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$NAME: Malic acid-[2-13C]
CH$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)/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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$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$SPLASH: splash10-00dj-9820000000-842087d865d9db5ec010
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  102.05 C3(13C)H9OSi+ [M+3TMS-C(O)OTMS-C(O)OTMS-CH3]+ 102.04507 48.3
  117 C4H9O2Si+ [C(O)OTMS]+ 117.03663 313
  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$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  50.9 305718 36
  51.9 110319 13
  53.9 84638 10
  54.95 141139 16
  55.9 2127335 253
  56.95 200043 23
  57.95 311180 37
  58.95 1084499 129
  59.95 159764 19
  60.95 364076 43
  70 166788 19
  71.05 113763 13
  72.15 987805 117
  73.15 8383236 999
  74.05 5876213 700
  75 5069572 604
  76 387458 46
  77 249404 29
  78 385316 45
  89.2 84895 10
  100 150614 17
  102.05 1224157 145
  103 384551 45
  104 136207 16
  105 243102 28
  115 122254 14
  116.05 102131 12
  117 949151 113
  118.05 128421 15
  119 179983 21
  129.05 108864 12
  130.05 208846 24
  131.05 525964 62
  132.05 215377 25
  133.05 1943267 231
  134 300124 35
  135 208532 24
  136.05 474926 56
  144.05 341847 40
  146.15 157294 18
  147.1 7498268 893
  148.1 1357778 161
  149.05 936430 111
  150.05 113629 13
  151.05 101791 12
  172 311577 37
  175.05 123403 14
  176 653450 77
  177 136657 16
  178.05 187265 22
  179 1232340 146
  180 201302 23
  189.15 87041 10
  190.05 1759645 209
  191.05 394388 46
  192.05 647411 77
  193 209534 24
  194.05 112931 13
  204 130737 15
  218 454530 54
  219 92634 10
  221 204598 24
  233.05 84363 10
  234.05 2863300 341
  235.05 519048 61
  236.05 257477 30
  246 1451740 173
  247 291098 34
  248 206161 24
  264.1 240060 28
  266.1 407186 48
  267.1 87358 10
  306.1 164313 19
  307.1 247865 29
  308.1 415658 49
  309.1 123362 14
  320.05 171305 20
  336.1 625198 74
  337.1 169980 20
  338.1 89646 10
//