ACCESSION: MSBNK-Eawag-EQ01141954
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-05fr-9100000000-14bf49ac9d20b7b81b81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 0.07
  57.0345 C3H5O- 1 57.0346 -1.52
  59.0139 C2H3O2- 1 59.0139 0.17
  71.0139 C3H3O2- 1 71.0139 0.12
  73.0295 C3H5O2- 1 73.0295 -0.13
  83.0139 C4H3O2- 1 83.0139 0.38
  85.0295 C4H5O2- 1 85.0295 0.4
  95.0137 C5H3O2- 1 95.0139 -1.33
  99.0089 C4H3O3- 1 99.0088 1.75
  101.0244 C4H5O3- 1 101.0244 0.31
  113.0243 C5H5O3- 1 113.0244 -0.83
  116.9072 CCl3- 1 116.9071 0.42
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0189 1153623.8 269
  57.0345 636481.1 148
  59.0139 3206063.2 747
  71.0139 4283641.5 999
  73.0295 1471803.9 343
  83.0139 720516.4 168
  85.0295 2441029.8 569
  95.0137 397285.8 92
  99.0089 170448.8 39
  101.0244 1140416.2 265
  113.0243 519312.6 121
  116.9072 1285667.8 299
//