ACCESSION: MSBNK-Eawag-EQ01141902
RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0571-9710000000-b58c69d5e3b364e654a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.92
55.018 C3H3O+ 1 55.0178 3.62
57.0334 C3H5O+ 1 57.0335 -1.26
61.0284 C2H5O2+ 1 61.0284 -0.79
69.0334 C4H5O+ 1 69.0335 -1.12
71.0128 C3H3O2+ 1 71.0128 0.22
71.0491 C4H7O+ 1 71.0491 -0.22
73.0286 C3H5O2+ 1 73.0284 2.63
81.0334 C5H5O+ 1 81.0335 -0.97
82.945 CHCl2+ 1 82.945 0.76
83.049 C5H7O+ 1 83.0491 -1.39
84.0207 C4H4O2+ 1 84.0206 1.87
85.0284 C4H5O2+ 1 85.0284 -0.55
87.0438 C4H7O2+ 1 87.0441 -2.64
89.0155 C4H6Cl+ 1 89.0153 2.48
91.0391 C3H7O3+ 1 91.039 1.46
97.0283 C5H5O2+ 1 97.0284 -1.5
99.0441 C5H7O2+ 1 99.0441 0.03
101.0234 C4H5O3+ 1 101.0233 1
102.9947 C4H4ClO+ 1 102.9945 2.16
103.0388 C4H7O3+ 1 103.039 -1.35
108.9606 C3H3Cl2+ 1 108.9606 -0.02
109.0283 C6H5O2+ 1 109.0284 -0.74
117.0102 C5H6ClO+ 1 117.0102 0.26
127.0389 C6H7O3+ 1 127.039 -0.9
134.9762 C5H5Cl2+ 1 134.9763 -0.67
138.9717 C4H5Cl2O+ 1 138.9712 3.31
145.0494 C6H9O4+ 1 145.0495 -0.86
152.9504 C4H3Cl2O2+ 1 152.9505 -0.61
198.9475 C6H6Cl3O+ 1 198.9479 -1.82
216.922 C5H4Cl3O3+ 1 216.9221 -0.39
228.9222 C6H4Cl3O3+ 1 228.9221 0.63
272.9483 C8H8Cl3O4+ 1 272.9483 0.09
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0386 72348.3 20
55.018 59652.4 16
57.0334 345821.4 97
61.0284 214798.6 60
69.0334 1237403.9 348
71.0128 202036.3 56
71.0491 324197 91
73.0286 303727.4 85
81.0334 1632167.1 459
82.945 107078.5 30
83.049 208261.5 58
84.0207 85218.6 23
85.0284 3002920 845
87.0438 79879.6 22
89.0155 161355.1 45
91.0391 178457.1 50
97.0283 906520 255
99.0441 864424.6 243
101.0234 147199.2 41
102.9947 144351.7 40
103.0388 544934.6 153
108.9606 131942.3 37
109.0283 2303582.2 648
117.0102 128505.7 36
127.0389 3547755 999
134.9762 94061.1 26
138.9717 134218 37
145.0494 1045348.4 294
152.9504 84513.7 23
198.9475 97224.8 27
216.922 166597.5 46
228.9222 999091.4 281
272.9483 503976.3 141
//
