ACCESSION: MSBNK-LCSB-LU057151
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 15; 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 3387
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3385
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 2880786.158203
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: splash10-03di-3900000000-a5e1deb00ca801ccb2e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 0
59.0139 C2H3O2- 1 59.0139 0.14
71.0139 C3H3O2- 1 71.0139 0.74
73.0296 C3H5O2- 1 73.0295 0.83
83.0138 C4H3O2- 1 83.0139 -0.23
85.0296 C4H5O2- 1 85.0295 0.68
87.0089 C3H3O3- 1 87.0088 1.12
89.0245 C3H5O3- 1 89.0244 0.92
95.0139 C5H3O2- 1 95.0139 0.95
97.0297 C5H5O2- 1 97.0295 1.75
99.0089 C4H3O3- 1 99.0088 1.03
101.0245 C4H5O3- 1 101.0244 0.49
113.0245 C5H5O3- 1 113.0244 0.62
116.9071 CCl3- 1 116.9071 0.27
125.0247 C6H5O3- 1 125.0244 2.28
129.0194 C5H5O4- 1 129.0193 0.73
143.035 C6H7O4- 1 143.035 0.22
159.0299 C6H7O5- 1 159.0299 0.33
161.0456 C6H9O5- 1 161.0455 0.46
189.0406 C7H9O6- 1 189.0405 0.56
242.9743 C8H10Cl3O2- 1 242.9752 -3.76
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0189 2466.3 6
59.0139 36839.9 96
71.0139 157647.6 414
73.0296 49638.1 130
83.0138 7078.5 18
85.0296 40341.4 106
87.0089 7916.3 20
89.0245 18449.5 48
95.0139 4519.5 11
97.0297 6037.9 15
99.0089 28289.8 74
101.0245 171075.8 450
113.0245 121903.6 320
116.9071 98777.6 259
125.0247 8631.1 22
129.0194 3336 8
143.035 30921.8 81
159.0299 52858.8 139
161.0456 379549.4 999
189.0406 76238 200
242.9743 2720 7
//
