ACCESSION: MSBNK-Eawag-EQ01141951
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-03di-1900000000-f8aae33fd80ddf899040
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.09
  71.0138 C3H3O2- 1 71.0139 -0.74
  73.0294 C3H5O2- 1 73.0295 -1.28
  85.0293 C4H5O2- 1 85.0295 -2.12
  87.0089 C3H3O3- 1 87.0088 1.57
  89.0245 C3H5O3- 1 89.0244 0.59
  99.009 C4H3O3- 1 99.0088 1.91
  101.0244 C4H5O3- 1 101.0244 0.24
  113.0244 C5H5O3- 1 113.0244 -0.15
  116.9073 CCl3- 1 116.9071 1.27
  143.035 C6H7O4- 1 143.035 -0.08
  159.03 C6H7O5- 1 159.0299 0.43
  161.0455 C6H9O5- 1 161.0455 -0.23
  189.0405 C7H9O6- 1 189.0405 0.34
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.0138 624424.8 49
  71.0138 1620879.1 127
  73.0294 346078.3 27
  85.0293 369710.3 29
  87.0089 111363.3 8
  89.0245 344311.6 27
  99.009 189795.8 14
  101.0244 2535968.8 200
  113.0244 1350594.9 106
  116.9073 1225456 96
  143.035 843797.5 66
  159.03 846675.9 66
  161.0455 12656060 999
  189.0405 4070360.8 321
//