ACCESSION: MSBNK-LCSB-LU057152
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 30; 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 3393
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3392
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2742719.402832
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: splash10-0229-9700000000-1a3004ac411c03531405
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.04
57.0346 C3H5O- 1 57.0346 0.88
59.0138 C2H3O2- 1 59.0139 -0.12
69.0346 C4H5O- 1 69.0346 0.16
71.0139 C3H3O2- 1 71.0139 0.42
73.0295 C3H5O2- 1 73.0295 -0.01
75.009 C2H3O3- 1 75.0088 3.08
83.0138 C4H3O2- 1 83.0139 -0.23
85.0295 C4H5O2- 1 85.0295 0.14
87.0088 C3H3O3- 1 87.0088 0.5
89.0244 C3H5O3- 1 89.0244 -0.02
95.0139 C5H3O2- 1 95.0139 0.63
97.0296 C5H5O2- 1 97.0295 1.12
99.0088 C4H3O3- 1 99.0088 0.18
101.0244 C4H5O3- 1 101.0244 0.11
113.0244 C5H5O3- 1 113.0244 0.21
116.9071 CCl3- 1 116.9071 0.08
125.0245 C6H5O3- 1 125.0244 0.88
129.0194 C5H5O4- 1 129.0193 0.61
143.035 C6H7O4- 1 143.035 0.22
159.03 C6H7O5- 1 159.0299 0.9
161.0456 C6H9O5- 1 161.0455 0.17
189.0406 C7H9O6- 1 189.0405 0.64
242.9749 C8H10Cl3O2- 1 242.9752 -1.37
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0189 9137.8 37
57.0346 7197.9 29
59.0138 72937.1 303
69.0346 1586.1 6
71.0139 240412.2 999
73.0295 84058.1 349
75.009 3781 15
83.0138 28810 119
85.0295 101679.2 422
87.0088 6988.7 29
89.0244 14019.4 58
95.0139 18282 75
97.0296 3845.9 15
99.0088 38649.7 160
101.0244 149807.7 622
113.0244 144242.9 599
116.9071 128429 533
125.0245 4768 19
129.0194 5439 22
143.035 5612.6 23
159.03 18864.6 78
161.0456 39125.3 162
189.0406 2736.9 11
242.9749 4731.9 19
//
