ACCESSION: MSBNK-LCSB-LU057155
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 571
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3405
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3400
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Chloralose
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁Cl₃O₆
CH$EXACT_MASS: 307.9621
CH$SMILES: OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl
CH$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/t2-,3+,4-,5-,6-,7-/m1/s1
CH$LINK: CAS 15879-93-3
CH$LINK: PUBCHEM CID:7057995
CH$LINK: INCHIKEY OJYGBLRPYBAHRT-IPQSZEQASA-N
CH$LINK: CHEMSPIDER 5414376

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.543 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 249.0227
MS$FOCUSED_ION: PRECURSOR_M/Z 306.9548
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2499898.561523
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 2.99.2

PK$SPLASH: splash10-0ab9-9000000000-951d50ade829cd9fa4ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.55
  57.0345 C3H5O- 1 57.0346 -0.72
  58.0061 C2H2O2- 1 58.006 0.49
  59.0138 C2H3O2- 1 59.0139 -0.12
  71.0139 C3H3O2- 1 71.0139 0.31
  72.9931 C2HO3- 1 72.9931 0.33
  73.0295 C3H5O2- 1 73.0295 0.52
  83.0138 C4H3O2- 1 83.0139 -0.32
  84.0216 C4H4O2- 1 84.0217 -0.4
  85.0295 C4H5O2- 1 85.0295 0.05
  87.0087 C3H3O3- 1 87.0088 -0.37
  95.0139 C5H3O2- 1 95.0139 0.55
  99.0088 C4H3O3- 1 99.0088 0.65
  101.0244 C4H5O3- 1 101.0244 -0.19
  108.0217 C6H4O2- 1 108.0217 0.52
  116.9072 CCl3- 1 116.9071 0.53
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0189 30944.5 408
  57.0345 14273.9 188
  58.0061 2179.6 28
  59.0138 48294.6 637
  71.0139 75731.9 999
  72.9931 4898.5 64
  73.0295 17340.4 228
  83.0138 8701.9 114
  84.0216 3391 44
  85.0295 32839.8 433
  87.0087 3008.9 39
  95.0139 4314.9 56
  99.0088 2629.5 34
  101.0244 5909.9 77
  108.0217 3583.2 47
  116.9072 4632.4 61
//