MassBank Record: MSBNK-MSSJ-MSJ00767
ACCESSION: MSBNK-MSSJ-MSJ00767
RECORD_TITLE: Malic acid-[2-13C]; 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: The sample analyzed is labeled with 13C at the carbon atom 2.
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-[2-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02153
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i2+1
CH$LINK: CAS
143435-96-5
CH$LINK: CHEMSPIDER
49071373
CH$LINK: INCHIKEY
BJEPYKJPYRNKOW-VQEHIDDOSA-N
CH$LINK: PUBCHEM
CID:71309137
AC$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 476.28095
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 420.21334
PK$SPLASH: splash10-01b9-1912200000-60c5fe280cdcabbfaf12
PK$ANNOTATION: m/z formula exact_mass error(ppm)
218.2 C8(13C)H21O2Si2+ 218.11082 409
350.3 C14(13C)H37O3Si3+ 350.20786 263
392.35 C16(13C)H39O4Si3+ 392.21842 335
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
70 809 12
73.15 19837 300
89.1 662 9
115.1 66022 999
130.1 807 12
132.75 1260 19
147.05 11806 178
189.1 29410 445
214.1 1476 22
218.2 7215 109
246.2 682 10
260.45 4907 74
287.5 862 13
348.15 4136 62
350.3 5118 77
376.1 2954 44
392.35 10547 159
393.05 4278 64
404.3 4585 69
420.2 25871 391
//