MassBank Record: MSBNK-MSSJ-MSJ00765
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
//