ACCESSION: MSBNK-MSSJ-MSJ00737
RECORD_TITLE: Malic acid; GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-117]+
DATE: 2021.10.27
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 Supplemental material pages 20 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: 134.02152
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)
CH$LINK: CAS 617-48-1
CH$LINK: CHEBI 6650
CH$LINK: CHEMSPIDER 510
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:525

AC$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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 350.14011
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$FOCUSED_ION: PRECURSOR_M/Z 233.10238

PK$SPLASH: splash10-00ei-5930000000-b8ddfb39c64e405d88c5
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  101.1 C4H9OSi+ 101.04172 577
  117.05 C4H9O2Si+ 117.03663 114
  189.15 C7H17O2Si2+ 189.07616 391
  233.1 C9H21O3Si2+ 233.10238 10.2
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  73.05 116022 999
  101.1 6543 56
  117.05 14905 128
  143.1 2527 21
  163.25 1522 13
  189.15 110825 954
  191.1 45751 393
  233.1 70362 605
//