ACCESSION: MSBNK-LCSB-LU057154
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 60; 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 3382
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3379
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2673944.236328
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: splash10-05fr-9100000000-e223857e98d69b09a51b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.39
57.0345 C3H5O- 1 57.0346 -0.72
58.0059 C2H2O2- 1 58.006 -1.42
59.0138 C2H3O2- 1 59.0139 -0.7
69.0345 C4H5O- 1 69.0346 -0.84
71.0139 C3H3O2- 1 71.0139 -0.01
72.9931 C2HO3- 1 72.9931 -0.09
73.0295 C3H5O2- 1 73.0295 0.2
75.0087 C2H3O3- 1 75.0088 -0.28
83.0138 C4H3O2- 1 83.0139 -1.15
84.0216 C4H4O2- 1 84.0217 -0.58
85.0295 C4H5O2- 1 85.0295 -0.13
87.0086 C3H3O3- 1 87.0088 -2.48
95.0139 C5H3O2- 1 95.0139 0.07
97.0294 C5H5O2- 1 97.0295 -0.69
99.0088 C4H3O3- 1 99.0088 0.03
101.0243 C4H5O3- 1 101.0244 -1.02
108.0216 C6H4O2- 1 108.0217 -0.89
113.0245 C5H5O3- 1 113.0244 0.48
116.9072 CCl3- 1 116.9071 0.53
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0189 30526.3 198
57.0345 24770.7 160
58.0059 3314.9 21
59.0138 75898.2 493
69.0345 2172.6 14
71.0139 153722.3 999
72.9931 6020.6 39
73.0295 32468.1 211
75.0087 2934.9 19
83.0138 23221.7 150
84.0216 4262.1 27
85.0295 87403.3 568
87.0086 4515.3 29
95.0139 13310.3 86
97.0294 2293.7 14
99.0088 6944.1 45
101.0243 26808.2 174
108.0216 4953.4 32
113.0245 9868.1 64
116.9072 26940 175
//
