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MassBank Record: MSBNK-MSSJ-MSJ00719

Citric acid; GC-EI-QQ; MS2; POSITIVE; CID; 15 V; 4 TMS-derivative; [M-15]+

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

ACCESSION: MSBNK-MSSJ-MSJ00719
RECORD_TITLE: Citric acid; GC-EI-QQ; MS2; POSITIVE; CID; 15 V; 4 TMS-derivative; [M-15]+
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 Table 1 and Supplemental material pages 13 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: 192.02701
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$LINK: CAS 77-92-9
CH$LINK: CHEBI 30769
CH$LINK: CHEMSPIDER 305
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:311

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 60 C (Duration 3.5 min)-325 C (rate:10 C/min; Duration 10 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C18H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$FOCUSED_ION: PRECURSOR_M/Z 465.16109

PK$SPLASH: splash10-0002-1695000000-9d33a459e27036a4b156
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  273.05 C11H21O4Si2+ 273.09729 173
  347.15 C13H27O5Si3+ 347.11608 97.7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  67.15 1208 42
  73.2 8965 318
  75.1 608 21
  129.2 345 12
  139.15 2039 72
  143.2 448 15
  147.2 28133 999
  162.95 684 24
  182.95 4620 164
  185.05 1362 48
  210.95 17214 611
  212.9 1389 49
  217 402 14
  220.95 760 26
  229.15 1402 49
  231.2 392 13
  257.05 14862 527
  257.8 390 13
  258.85 699 24
  273.05 12565 446
  285.05 6336 224
  301.1 1006 35
  303.45 879 31
  333.1 3476 123
  347.15 25833 917
  372.95 1212 43
  375.15 3621 128
  403.05 1008 35
//

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