ACCESSION: MSBNK-MSSJ-MSJ00772
RECORD_TITLE: Malic acid-[1-13C]; GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-160]+
DATE: 2021.10.15
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 page 28 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: 134.02153
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)/i4+1
CH$LINK: CAS 180991-05-3
CH$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$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 317.19628

PK$SPLASH: splash10-01b9-4973000000-8b9abacdcc32a54b26e0
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  317 C15H33O3Si2+ 317.19628 619
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  55 82 59
  65 92 67
  71 74 53
  72 79 57
  73 852 620
  75 94 68
  84 86 62
  86 84 61
  88 76 55
  92 92 67
  93 74 53
  102 98 71
  105 70 50
  109 73 53
  110 74 53
  114 89 64
  115.05 1372 999
  118 100 72
  131 81 58
  138 100 72
  143 103 75
  149 87 63
  163 214 155
  169 79 57
  180 70 50
  185 561 408
  187 73 53
  188 103 75
  193 71 51
  196 70 50
  201 76 55
  203 86 62
  205 94 68
  214 89 64
  221 82 59
  223 90 65
  225 73 53
  228 82 59
  236 81 58
  239 78 56
  245 78 56
  250 86 62
  260 158 115
  268 73 53
  271 74 53
  272 81 58
  273 479 348
  274 84 61
  275 230 167
  278 71 51
  279 92 67
  286 73 53
  293 122 88
  298 100 72
  299 94 68
  305 84 61
  309 78 56
  317 676 492
  320 84 61
  321 87 63
  323 73 53
  329 90 65
//