ACCESSION: MSBNK-Eawag-EQ01141906
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0kur-9000000000-af78f5961987e2c07644
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.02
  55.0178 C3H3O+ 1 55.0178 0.02
  57.0335 C3H5O+ 1 57.0335 -0.12
  61.0283 C2H5O2+ 1 61.0284 -2.1
  69.0334 C4H5O+ 1 69.0335 -0.68
  71.0127 C3H3O2+ 1 71.0128 -1.39
  71.0491 C4H7O+ 1 71.0491 -0.11
  72.9839 C3H2Cl+ 1 72.984 -0.68
  73.0283 C3H5O2+ 1 73.0284 -0.82
  74.9996 C3H4Cl+ 1 74.9996 0.26
  81.0335 C5H5O+ 1 81.0335 -0.12
  82.9449 CHCl2+ 1 82.945 -0.99
  84.021 C4H4O2+ 1 84.0206 4.41
  85.0283 C4H5O2+ 1 85.0284 -0.82
  97.0283 C5H5O2+ 1 97.0284 -0.87
  116.9059 CCl3+ 1 116.906 -0.69
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0386 1068522.9 678
  55.0178 289210.6 183
  57.0335 691526.8 438
  61.0283 209016 132
  69.0334 1574014.6 999
  71.0127 306917.4 194
  71.0491 72421.9 45
  72.9839 101316.2 64
  73.0283 250900.7 159
  74.9996 160942.9 102
  81.0335 998586.7 633
  82.9449 676760.9 429
  84.021 68876.5 43
  85.0283 586861.2 372
  97.0283 284507.5 180
  116.9059 47944.6 30
//