MassBank Record: MSBNK-Eawag-EQ01141907
ACCESSION: MSBNK-Eawag-EQ01141907
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0kur-9000000000-3465cddf0a0b2552a4fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.73
55.0178 C3H3O+ 1 55.0178 -1.02
57.0334 C3H5O+ 1 57.0335 -1.79
60.984 C2H2Cl+ 1 60.984 1.2
61.0285 C2H5O2+ 1 61.0284 0.84
69.0335 C4H5O+ 1 69.0335 -0.35
71.0127 C3H3O2+ 1 71.0128 -0.75
72.9841 C3H2Cl+ 1 72.984 2.25
73.0286 C3H5O2+ 1 73.0284 2.52
81.0335 C5H5O+ 1 81.0335 -0.12
82.9449 CHCl2+ 1 82.945 -1.54
85.0284 C4H5O2+ 1 85.0284 -0.1
116.9057 CCl3+ 1 116.906 -2.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
53.0385 685550.7 999
55.0178 244398.1 356
57.0334 273007.7 397
60.984 178656.2 260
61.0285 106778.6 155
69.0335 663688.7 967
71.0127 154397.9 224
72.9841 86978.6 126
73.0286 94565.4 137
81.0335 340825.4 496
82.9449 557995.1 813
85.0284 100764.8 146
116.9057 55159.9 80
//