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MassBank Record: MSBNK-MSSJ-MSJ00700

Citric acid; GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00700
RECORD_TITLE: Citric acid; GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
DATE: 2021.09.06
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: DERIVATIVE_TYPE 4TBDMS; DERIVATIVE_FORMULA C30H64O7Si4; DERIVATIVE_MASS 649.37627 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material page 8 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$NAME: Citric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
CH$LINK: CHEBI 30769
CH$LINK: CHEMSPIDER 305
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: KEGG C00158
CH$LINK: PUBCHEM CID:311

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$FOCUSED_ION: DERIVATIVE_FORM C30H64O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 648.37291
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TBDMS

PK$SPLASH: splash10-05fr-8412940000-93749ebbb33dc3baa258
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  299.1 C13H23O4Si2+ 299.11294 43.3
  357.15 C17H33O4Si2+ 357.19119 115
  431.2 C19H39O5Si3+ 431.20998 23.1
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  57.05 14740 12
  59.05 36640 31
  67 20606 17
  72.15 13520 11
  73.05 1163805 999
  74.05 98731 84
  75.05 89954 77
  99.05 17336 14
  115.1 95929 82
  116.1 17643 15
  117.05 14871 12
  133.05 38390 32
  147.1 360474 309
  148.1 57922 49
  149.1 75204 64
  189.1 38826 33
  190.05 11815 10
  191.05 11729 10
  207 22994 19
  221.05 32490 27
  225.05 16657 14
  253.05 110725 95
  254.05 19949 17
  299.1 48541 41
  300.1 12043 10
  327.1 25380 21
  357.15 209689 180
  358.15 61605 52
  359.15 24223 20
  385.15 28903 24
  387.2 32143 27
  417.2 22247 19
  431.2 288287 247
  432.2 101118 86
  433.2 48222 41
  434.2 11690 9
  458.25 21433 18
  459.2 637962 547
  460.2 231532 198
  461.2 110715 95
  462.2 27142 23
  473.25 12017 10
  489.25 33582 28
  490.25 13618 11
  501.2 39273 33
  502.2 15881 13
  590.35 21728 18
  591.3 366551 314
  592.3 170914 146
  593.3 90617 77
  594.3 28399 24
//

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