MassBank Record: MSBNK-MSSJ-MSJ00733
ACCESSION: MSBNK-MSSJ-MSJ00733
RECORD_TITLE: Malic acid-[1-13C]; 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: The sample analyzed is labeled with 13C at the carbon atom 1.
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-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.021525
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i4+1
CH$LINK: INCHIKEY
BJEPYKJPYRNKOW-AZXPZELESA-N
CH$LINK: PUBCHEM
CID:25214506
AC$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 336.11944
PK$SPLASH: splash10-007o-4950000000-31a52a9bf1066cedb374
PK$ANNOTATION: m/z formula exact_mass error(ppm)
117.05 C4H9O2Si+ 117.03663 114
189.1 C7H17O2Si2+ 189.07616 126
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
73.05 93033 999
102.1 7758 83
103.05 2264 24
117.05 15180 163
128.2 1175 12
144.1 14516 155
189.1 3297 35
190.15 92580 994
192.15 35807 384
205.1 5404 58
234.15 92250 990
//