ACCESSION: MSBNK-MSSJ-MSJ00698
RECORD_TITLE: Malic acid-[4-13C]; GC-EI-Q; MS; POSITIVE; 3 TMS-derivative
DATE: 2021.10.04
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 (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$NAME: Malic acid-[4-13C]
CH$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)/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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$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$SPLASH: splash10-00fs-9710000000-7a709d1f3822557ebe12
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  101.05 C4H9OSi+ 101.04172 82.0
  118.05 C3(13C)H9O2Si+ 118.03999 84.8
  189.05 C7H17O2Si2+ 189.07616 138
  234.05 C8(13C)H21O3Si2+ 234.10573 238
  308.1 C10(13C)H27O4Si3+ 308.12452 79.6
  336.1 C11(13C)H27O5Si3+ 336.11944 57.8
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  49.9 127791 15
  50.9 455527 56
  51.9 151028 18
  52.9 91014 11
  54.9 1341199 165
  55.9 311130 38
  56.9 127196 15
  57.95 235497 29
  58.95 780358 96
  59.95 135462 16
  60.95 331315 40
  70 149356 18
  71.05 95492 11
  72.15 710837 87
  73.05 8101947 999
  74.05 2770944 341
  75 5033068 620
  76 430646 53
  77 279716 34
  78 546257 67
  79 108518 13
  89.45 100338 12
  100 107084 13
  101.05 820909 101
  102.05 139993 17
  103 162806 20
  104 81761 10
  105 305650 37
  106 90455 11
  115 93474 11
  116.05 106218 13
  117 182410 22
  118.05 474148 58
  119 156657 19
  129 125801 15
  131.05 409445 50
  132.05 84614 10
  133 1247177 153
  134.05 195259 24
  135.05 155965 19
  136.05 648306 79
  137.05 90784 11
  144.1 198609 24
  146.15 82634 10
  147.1 5615678 692
  148.1 1013233 124
  149.05 696977 85
  150.05 94739 11
  172 227250 27
  175.05 453802 55
  176.05 141597 17
  177 154529 19
  179 1723954 212
  180 261838 32
  189.05 729199 89
  190.05 374690 46
  191.05 720502 88
  192.05 151360 18
  193 208977 25
  194.05 100372 12
  217.05 119497 14
  218 207262 25
  221 131262 16
  233.15 93077 11
  234.05 1951949 240
  235.05 405609 50
  236.05 177541 21
  246 963063 118
  247 210436 25
  248 140414 17
  263.1 167015 20
  265.1 265433 32
  306.15 113905 14
  307.15 172479 21
  308.1 269718 33
  309.1 84914 10
  320.05 111547 13
  336.1 390250 48
  337.1 124969 15
//