ACCESSION: MSBNK-Eawag-EQ01141903
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-05ns-9200000000-3911a3fedebc413144fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.24
55.018 C3H3O+ 1 55.0178 2.93
57.0335 C3H5O+ 1 57.0335 -0.39
61.0284 C2H5O2+ 1 61.0284 -0.41
69.0335 C4H5O+ 1 69.0335 -0.57
71.0126 C3H3O2+ 1 71.0128 -2.68
71.0491 C4H7O+ 1 71.0491 -0.01
73.0284 C3H5O2+ 1 73.0284 0.12
74.9996 C3H4Cl+ 1 74.9996 -0.25
76.979 C2H2ClO+ 1 76.9789 1.89
81.0335 C5H5O+ 1 81.0335 -0.4
82.9447 CHCl2+ 1 82.945 -3.48
83.0126 C4H3O2+ 1 83.0128 -1.38
83.0492 C5H7O+ 1 83.0491 0.63
84.0206 C4H4O2+ 1 84.0206 0.14
85.0284 C4H5O2+ 1 85.0284 -0.55
87.0441 C4H7O2+ 1 87.0441 0.43
89.0151 C4H6Cl+ 1 89.0153 -1.63
91.0388 C3H7O3+ 1 91.039 -1.47
97.0284 C5H5O2+ 1 97.0284 -0.32
99.0439 C5H7O2+ 1 99.0441 -1.35
101.0231 C4H5O3+ 1 101.0233 -1.8
102.9944 C4H4ClO+ 1 102.9945 -0.8
103.039 C4H7O3+ 1 103.039 0.06
108.9605 C3H3Cl2+ 1 108.9606 -1.21
109.0284 C6H5O2+ 1 109.0284 0.03
118.9894 C4H4ClO2+ 1 118.9894 -0.68
127.0389 C6H7O3+ 1 127.039 -0.54
134.9759 C5H5Cl2+ 1 134.9763 -2.7
152.9504 C4H3Cl2O2+ 1 152.9505 -0.21
180.9461 C5H3Cl2O3+ 1 180.9454 3.75
200.9274 C5H4Cl3O2+ 1 200.9271 1.46
228.922 C6H4Cl3O3+ 1 228.9221 -0.17
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0385 379564.4 124
55.018 183478.6 60
57.0335 691407.6 226
61.0284 326504.7 107
69.0335 2160923.8 709
71.0126 260613.2 85
71.0491 395056.1 129
73.0284 312768.2 102
74.9996 206117.6 67
76.979 100016.6 32
81.0335 2359937 774
82.9447 252619.1 82
83.0126 212046.9 69
83.0492 130745.2 42
84.0206 231186.1 75
85.0284 3043973.2 999
87.0441 93276.7 30
89.0151 203578.4 66
91.0388 85314.3 27
97.0284 1230319.1 403
99.0439 712776.9 233
101.0231 99779.8 32
102.9944 124376.7 40
103.039 401427.3 131
108.9605 410233.6 134
109.0284 1240594.2 407
118.9894 105432.9 34
127.0389 1332781.8 437
134.9759 56975.5 18
152.9504 83042.8 27
180.9461 71142.9 23
200.9274 87798.5 28
228.922 177824.5 58
//
