ACCESSION: MSBNK-BAFG-CSL23111017044
RECORD_TITLE: Diprogulic acid; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Diprogulic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₂H₁₈O₇
CH$EXACT_MASS: 274.1053
CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1
CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)
CH$LINK: CAS 18467-77-1
CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.352 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 275.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-9000000000-7ab5dbc0051e42b14b66
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  31.0184 0.4 17
  39.0227 0.6 25
  41.0384 1.6 68
  43.018 1.3 55
  45.034 0.6 25
  55.0179 0.9 38
  57.0334 2.1 89
  59.0127 0.6 25
  59.0491 23.4 999
  68.9962 1.4 59
  69.0333 4.8 204
  71.0124 1.4 59
  73.028 0.7 29
  85.0284 1.9 81
  87.0073 2 85
  95.0124 4.8 204
  97.0278 2.5 106
  113.0229 1.5 64
  115.0024 2.1 89
  141.0191 1.3 55
  159.0301 0.6 25
//