ACCESSION: MSBNK-Eawag-EQ01141953
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11419

CH$NAME: Chloralose
CH$NAME: Glucochloralose
CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁Cl₃O₆
CH$EXACT_MASS: 307.9621
CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O
CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2
CH$LINK: CAS 15879-93-3
CH$LINK: PUBCHEM CID:85991
CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77572

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.852 min

MS$FOCUSED_ION: BASE_PEAK 352.9601
MS$FOCUSED_ION: PRECURSOR_M/Z 306.9548
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-05fr-9400000000-9406039d4c11039580e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.019 C3H3O- 1 55.0189 0.42
  57.0346 C3H5O- 1 57.0346 0.28
  59.0139 C2H3O2- 1 59.0139 0.11
  71.0139 C3H3O2- 1 71.0139 0.12
  73.0295 C3H5O2- 1 73.0295 0.29
  83.0138 C4H3O2- 1 83.0139 -0.27
  85.0295 C4H5O2- 1 85.0295 0.4
  95.0139 C5H3O2- 1 95.0139 0.76
  101.0245 C4H5O3- 1 101.0244 0.39
  113.0245 C5H5O3- 1 113.0244 0.39
  116.9072 CCl3- 1 116.9071 1
  159.0296 C6H7O5- 1 159.0299 -1.87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.019 612694.6 120
  57.0346 352109.7 69
  59.0139 3084157.5 607
  71.0139 5068172 999
  73.0295 1753624.6 345
  83.0138 750027.1 147
  85.0295 2970228 585
  95.0139 645791.4 127
  101.0245 2551293 502
  113.0245 1916968.4 377
  116.9072 2428742.2 478
  159.0296 134695.8 26
//