ACCESSION: MSBNK-Eawag-EQ01141952
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0h90-7900000000-f6f2cf9a8e8a0d187254
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0191 C3H3O- 1 55.0189 3.26
  57.0346 C3H5O- 1 57.0346 0.75
  59.0138 C2H3O2- 1 59.0139 -0.15
  71.0139 C3H3O2- 1 71.0139 0.01
  73.0295 C3H5O2- 1 73.0295 -0.44
  83.0137 C4H3O2- 1 83.0139 -1.28
  85.0295 C4H5O2- 1 85.0295 -0.41
  87.0092 C3H3O3- 1 87.0088 4.99
  89.0245 C3H5O3- 1 89.0244 1.28
  95.0143 C5H3O2- 1 95.0139 4.77
  99.0087 C4H3O3- 1 99.0088 -1.02
  101.0244 C4H5O3- 1 101.0244 0.24
  113.0244 C5H5O3- 1 113.0244 -0.29
  116.9071 CCl3- 1 116.9071 -0.04
  143.0354 C6H7O4- 1 143.035 2.7
  159.0301 C6H7O5- 1 159.0299 1.3
  161.0455 C6H9O5- 1 161.0455 -0.04
  189.0408 C7H9O6- 1 189.0405 1.71
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0191 113293.9 21
  57.0346 93823.9 17
  59.0138 2171562.2 408
  71.0139 5314520 999
  73.0295 1703234 320
  83.0137 396371.1 74
  85.0295 1735240.9 326
  87.0092 122486.5 23
  89.0245 394024.3 74
  95.0143 236757.9 44
  99.0087 487491.2 91
  101.0244 4677796 879
  113.0244 3477889.5 653
  116.9071 3163694.5 594
  143.0354 323936.3 60
  159.0301 853767.4 160
  161.0455 2667393.2 501
  189.0408 279443.2 52
//