ACCESSION: MSBNK-Eawag-EQ01141904
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-05o9-9100000000-f3807dc77439e08ddd68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.45
55.0178 C3H3O+ 1 55.0178 -0.82
55.0543 C4H7+ 1 55.0542 0.48
57.0335 C3H5O+ 1 57.0335 -0.25
61.0284 C2H5O2+ 1 61.0284 0.4
69.0335 C4H5O+ 1 69.0335 -0.24
71.0128 C3H3O2+ 1 71.0128 1.08
71.0491 C4H7O+ 1 71.0491 -0.54
73.0283 C3H5O2+ 1 73.0284 -1.24
74.9997 C3H4Cl+ 1 74.9996 1.07
81.0335 C5H5O+ 1 81.0335 -0.03
82.945 CHCl2+ 1 82.945 -0.07
83.0129 C4H3O2+ 1 83.0128 1.83
83.0492 C5H7O+ 1 83.0491 1.09
84.0207 C4H4O2+ 1 84.0206 1.69
85.0284 C4H5O2+ 1 85.0284 -0.55
89.0153 C4H6Cl+ 1 89.0153 0.17
97.0284 C5H5O2+ 1 97.0284 -0.08
98.9998 C5H4Cl+ 1 98.9996 1.6
99.0442 C5H7O2+ 1 99.0441 1.19
101.0234 C4H5O3+ 1 101.0233 0.54
103.039 C4H7O3+ 1 103.039 0.35
108.9606 C3H3Cl2+ 1 108.9606 -0.09
109.028 C6H5O2+ 1 109.0284 -3.4
124.9559 C3H3Cl2O+ 1 124.9555 3.16
127.039 C6H7O3+ 1 127.039 0.48
142.9217 C3H2Cl3+ 1 142.9217 0.25
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0385 654503.6 271
55.0178 384087.9 159
55.0543 81813 33
57.0335 988967 409
61.0284 332839.9 137
69.0335 2410182.2 999
71.0128 292920.5 121
71.0491 370315 153
73.0283 432238.9 179
74.9997 196516.5 81
81.0335 2272951.2 942
82.945 464710.7 192
83.0129 161155.4 66
83.0492 157357.9 65
84.0207 200471.6 83
85.0284 1908791 791
89.0153 109457 45
97.0284 831034.6 344
98.9998 94405.8 39
99.0442 347444.8 144
101.0234 132742.3 55
103.039 195787 81
108.9606 478341 198
109.028 385294.9 159
124.9559 101177 41
127.039 333148.7 138
142.9217 102244.9 42
//
