ACCESSION: MSBNK-BAFG-CSL23111017042
RECORD_TITLE: Diprogulic acid; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0a4i-9200000000-d9021bfdb7fbfec6bfaa
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.0387 1.3 33
  43.0179 1 26
  45.0336 0.5 13
  55.0178 0.4 10
  57.0332 2.7 70
  59.0492 38.4 999
  68.9971 0.8 20
  69.0334 9.5 247
  71.0125 1.7 44
  73.0291 1.1 28
  85.0279 4 104
  87.0073 4.9 127
  95.0123 5.3 137
  97.0281 10.7 278
  103.0385 0.8 20
  111.0072 0.8 20
  113.0227 4 104
  115.0026 3.4 88
  115.0395 0.8 20
  127.0376 1.7 44
  129.0167 1.3 33
  131.0329 0.7 18
  135.0435 0.5 13
  141.0179 6 156
  143.0707 0.6 15
  145.0516 0.7 18
  159.0279 5 130
  171.0637 0.7 18
  217.0718 0.5 13
//