ACCESSION: MSBNK-Eawag-EQ01141901
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336
AC$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$SPLASH: splash10-00ba-3940000000-c0121bd09a60628c2564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.42
  69.0337 C4H5O+ 1 69.0335 2.64
  71.0125 C3H3O2+ 1 71.0128 -3.43
  73.0285 C3H5O2+ 1 73.0284 1.17
  81.0335 C5H5O+ 1 81.0335 -0.12
  85.0284 C4H5O2+ 1 85.0284 -0.28
  91.0389 C3H7O3+ 1 91.039 -0.47
  97.0283 C5H5O2+ 1 97.0284 -1.42
  99.044 C5H7O2+ 1 99.0441 -0.43
  103.0392 C4H7O3+ 1 103.039 2.13
  109.0284 C6H5O2+ 1 109.0284 -0.25
  117.0104 C5H6ClO+ 1 117.0102 1.7
  127.0389 C6H7O3+ 1 127.039 -0.48
  138.9715 C4H5Cl2O+ 1 138.9712 2.21
  145.0495 C6H9O4+ 1 145.0495 -0.44
  198.9481 C6H6Cl3O+ 1 198.9479 1.25
  216.9226 C5H4Cl3O3+ 1 216.9221 2.56
  228.922 C6H4Cl3O3+ 1 228.9221 -0.37
  230.9373 C6H6Cl3O3+ 1 230.9377 -1.67
  272.9483 C8H8Cl3O4+ 1 272.9483 0.09
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0335 74520.2 14
  69.0337 304357.1 60
  71.0125 53180.8 10
  73.0285 126158.7 25
  81.0335 475535.5 94
  85.0284 1662645.4 331
  91.0389 286237.2 57
  97.0283 481828 95
  99.044 469476 93
  103.0392 317875.2 63
  109.0284 2040515.8 406
  117.0104 86474.1 17
  127.0389 4366513.5 869
  138.9715 112036.9 22
  145.0495 4576620 911
  198.9481 152306.2 30
  216.9226 131228.9 26
  228.922 837461.1 166
  230.9373 169721.6 33
  272.9483 5014241 999
//