ACCESSION: MSBNK-MSSJ-MSJ00732
RECORD_TITLE: Malic acid; GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-15]+
DATE: 2021.10.19
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 19 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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$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 335.11608

PK$SPLASH: splash10-052b-1968000000-415501aaec68a7b924de
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  117.1 C4H9O2Si+ 117.03663 541
  265.15 C9H25O3Si3+ 265.11060 149
  307.2 C11H27O4Si3+ 307.12117 257
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71 204 12
  73.1 3988 239
  117.1 1246 74
  143.1 370 22
  147.1 16668 999
  171.15 2192 131
  175.1 863 51
  217 1209 72
  245.2 1554 93
  263.2 7327 439
  265.15 4582 274
  307.2 11436 685
  308.2 473 28
  319.1 1687 101
  335.15 6367 381
//