MassBank Record: MSBNK-MSSJ-MSJ00715
ACCESSION: MSBNK-MSSJ-MSJ00715
RECORD_TITLE: Malic acid-[2-13C]; GC-EI-Q; MS; POSITIVE; 3TBDMS-derivative
DATE: 2021.10.05
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$ANNOTATION) is based on Table 1 and Supplemental material page 12 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Malic acid-[2-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02152
CH$SMILES: O=C(O)C(O)CC(=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: CHEMSPIDER
49071373
CH$LINK: INCHIKEY
BJEPYKJPYRNKOW-VQEHIDDOSA-N
CH$LINK: PUBCHEM
CID:71309137
AC$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$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
PK$SPLASH: splash10-00di-9620200000-5c9d993aabc53d2cfbfd
PK$ANNOTATION: m/z formula exact_mass error(ppm)
218.1 C8(13C)H21O2Si2+H21O2Si2+ 218.11082 49.6
318.2 C14(13C)H33O3Si2+ 318.19963 1.16
350.2 C14(13C)H37O3Si3+ 350.20786 22.4
392.2 C16(13C)H39O4Si3+ 392.21842 47.0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
56 255466 101
57 79001 31
58 41161 16
59 155458 61
70.1 32980 13
73.05 2510772 999
74.05 223536 88
75.05 270170 107
85.1 35897 14
99.05 39991 15
102.05 37083 14
115.15 698391 277
116.15 84641 33
117.1 44545 17
130.1 42702 16
131.1 27950 11
133.1 264182 105
134.1 36375 14
135.05 29809 11
147.15 725896 288
148.1 117807 46
149.1 131932 52
176.1 41786 16
189.1 224218 89
190.1 44513 17
191.1 28510 11
204.05 26277 10
207.05 42327 16
214.1 40569 16
218.1 102263 40
260.1 43175 17
288.15 420388 167
289.15 91565 36
290.15 46483 18
318.2 33553 13
348.2 52393 20
350.2 61862 24
392.2 70127 27
404.2 127961 50
405.2 44271 17
420.2 536295 213
421.2 176050 70
422.2 89250 35
462.25 25920 10
//