ACCESSION: MSBNK-Eawag-EQ01141905
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-05o9-9000000000-efd00ed200d5768c97c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.3
55.0178 C3H3O+ 1 55.0178 -1.3
55.0541 C4H7+ 1 55.0542 -2.15
57.0335 C3H5O+ 1 57.0335 -0.72
60.9841 C2H2Cl+ 1 60.984 2.07
61.0284 C2H5O2+ 1 61.0284 -0.66
62.9998 C2H4Cl+ 1 62.9996 2.83
69.0335 C4H5O+ 1 69.0335 -0.57
71.0126 C3H3O2+ 1 71.0128 -2.14
71.0493 C4H7O+ 1 71.0491 1.82
73.0284 C3H5O2+ 1 73.0284 -0.72
74.9995 C3H4Cl+ 1 74.9996 -1.27
81.0334 C5H5O+ 1 81.0335 -0.59
82.945 CHCl2+ 1 82.945 -0.35
83.0127 C4H3O2+ 1 83.0128 -0.65
84.0206 C4H4O2+ 1 84.0206 0.23
85.0284 C4H5O2+ 1 85.0284 -0.19
97.0283 C5H5O2+ 1 97.0284 -1.03
98.9997 C5H4Cl+ 1 98.9996 1.45
99.044 C5H7O2+ 1 99.0441 -0.97
101.0235 C4H5O3+ 1 101.0233 1.37
103.0391 C4H7O3+ 1 103.039 1.39
108.9604 C3H3Cl2+ 1 108.9606 -2.05
116.9059 CCl3+ 1 116.906 -0.89
124.9552 C3H3Cl2O+ 1 124.9555 -2.51
127.0394 C6H7O3+ 1 127.039 3.6
142.9216 C3H2Cl3+ 1 142.9217 -0.61
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0386 883933.6 419
55.0178 311754.9 147
55.0541 60683 28
57.0335 823088.4 390
60.9841 105625.4 50
61.0284 290669.1 137
62.9998 49066.2 23
69.0335 2106078.8 999
71.0126 252097.8 119
71.0493 203563.5 96
73.0284 324770.2 154
74.9995 177676.5 84
81.0334 1592619.8 755
82.945 577759.9 274
83.0127 117025 55
84.0206 165136.5 78
85.0284 1186996.2 563
97.0283 510864 242
98.9997 58770.9 27
99.044 148544.7 70
101.0235 93134.4 44
103.0391 43481.5 20
108.9604 335109.6 158
116.9059 87069.8 41
124.9552 52039.4 24
127.0394 52989.9 25
142.9216 73436.2 34
//
