ACCESSION: MSBNK-Eawag-EQ01141907
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 120%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336
AC$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 4.863 min

MS$FOCUSED_ION: BASE_PEAK 308.9692
MS$FOCUSED_ION: PRECURSOR_M/Z 308.9694
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$SPLASH: splash10-0kur-9000000000-3465cddf0a0b2552a4fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.73
  55.0178 C3H3O+ 1 55.0178 -1.02
  57.0334 C3H5O+ 1 57.0335 -1.79
  60.984 C2H2Cl+ 1 60.984 1.2
  61.0285 C2H5O2+ 1 61.0284 0.84
  69.0335 C4H5O+ 1 69.0335 -0.35
  71.0127 C3H3O2+ 1 71.0128 -0.75
  72.9841 C3H2Cl+ 1 72.984 2.25
  73.0286 C3H5O2+ 1 73.0284 2.52
  81.0335 C5H5O+ 1 81.0335 -0.12
  82.9449 CHCl2+ 1 82.945 -1.54
  85.0284 C4H5O2+ 1 85.0284 -0.1
  116.9057 CCl3+ 1 116.906 -2.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0385 685550.7 999
  55.0178 244398.1 356
  57.0334 273007.7 397
  60.984 178656.2 260
  61.0285 106778.6 155
  69.0335 663688.7 967
  71.0127 154397.9 224
  72.9841 86978.6 126
  73.0286 94565.4 137
  81.0335 340825.4 496
  82.9449 557995.1 813
  85.0284 100764.8 146
  116.9057 55159.9 80
//