ACCESSION: MSBNK-MSSJ-MSJ00713
RECORD_TITLE: Malic acid; 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: Annotation of fragment ions (PK$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$NAME: Malic acid
CH$COMPOUND_CLASS: Natural Product
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)
CH$LINK: CHEBI 6650
CH$LINK: CHEMSPIDER 510
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-UHFFFAOYSA-N
CH$LINK: KEGG C00149
CH$LINK: PUBCHEM CID:525

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$SPLASH: splash10-00xr-9720200000-b8102a807b6217e29c02
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  217.05 C9H21O2Si2+ 217.10746 365
  317.2 C15H33O3Si2+ 317.19628 11.7
  349.2 C15H37O3Si3+ 349.20450 12.9
  391.2 C17H39O4Si3+ 391.21507 38.5
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55 140905 94
  57.05 30695 20
  58.05 20804 13
  59.05 87606 58
  69.1 22558 15
  72.15 16130 10
  73.05 1483893 999
  74.05 126807 85
  75.05 148069 99
  85.1 19626 13
  99.1 26343 17
  101.05 24882 16
  115.1 509200 342
  116.1 60403 40
  117.1 32381 21
  129.1 30256 20
  131.1 21033 14
  133.05 143679 96
  134.1 20432 13
  135.05 15306 10
  147.1 450577 303
  148.1 72364 48
  149.1 77281 52
  175.05 29109 19
  189.1 181439 122
  190.1 35335 23
  191.05 19430 13
  203 14854 9
  207 26902 18
  213.05 30373 20
  217.05 75041 50
  218.05 15152 10
  245.05 17475 11
  259.1 29621 19
  287.1 294429 198
  288.1 69581 46
  289.1 31324 21
  317.2 15837 10
  329.15 15904 10
  347.2 41566 27
  349.2 42841 28
  391.2 51817 34
  392.2 17220 11
  403.15 88787 59
  404.15 29258 19
  419.2 353962 238
  420.2 121349 81
  421.2 58328 39
  461.25 18240 12
//