ACCESSION: MSBNK-MSSJ-MSJ00765
RECORD_TITLE: Malic acid; GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-57]+
DATE: 2021.10.12
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 page 27 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$SMILES: C(C(C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
CH$LINK: CAS 6915-15-7
CH$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$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 476.28096
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 419.20998

PK$SPLASH: splash10-014i-1911200000-2e4a0f79637b474e9276
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  217.05 C9H21O2Si2+ 217.10746 265
  349.05 C15H37O3Si3+ 349.20450 442
  391.25 C17H39O4Si3+ 391.21507 89.3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.1 8402 66
  73.1 40602 319
  115.15 127130 999
  147.05 26678 209
  149.2 1777 13
  158.95 1928 15
  189.1 68350 537
  212.8 3602 28
  217.05 15307 120
  244.75 2425 19
  259.4 2322 18
  286.8 5242 41
  347.2 14958 117
  349.05 8297 65
  375.35 7688 60
  391.25 18835 148
  403.2 8814 69
  419.3 45006 353
//