ACCESSION: MSBNK-Eawag-EQ01121306
RECORD_TITLE: 3-Hydroxycarbofuran; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11213
CH$NAME: 3-Hydroxycarbofuran
CH$NAME: (3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H15NO4
CH$EXACT_MASS: 237.1001
CH$SMILES: CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C
CH$IUPAC: InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)
CH$LINK: CAS
16655-82-6
CH$LINK: CHEBI
174216
CH$LINK: PUBCHEM
CID:27975
CH$LINK: INCHIKEY
RHSUJRQZTQNSLL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26024
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-264
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.051 min
MS$FOCUSED_ION: BASE_PEAK 220.0968
MS$FOCUSED_ION: PRECURSOR_M/Z 238.1074
MS$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: splash10-0aor-4900000000-f28d6f0d026b83366e00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.33
55.0179 C3H3O+ 1 55.0178 0.88
58.0287 C2H4NO+ 1 58.0287 0.04
65.0384 C5H5+ 1 65.0386 -2.99
68.9969 C3HO2+ 1 68.9971 -3.38
71.0493 C4H7O+ 1 71.0491 1.84
77.0388 C6H5+ 1 77.0386 2.51
79.0541 C6H7+ 1 79.0542 -1.71
81.0335 C5H5O+ 1 81.0335 -0.16
91.0542 C7H7+ 1 91.0542 -0.12
93.0336 C6H5O+ 1 93.0335 1.17
93.0698 C7H9+ 1 93.0699 -1.21
95.0491 C6H7O+ 1 95.0491 -0.9
103.054 C8H7+ 1 103.0542 -2.09
105.0697 C8H9+ 1 105.0699 -2.04
107.0491 C7H7O+ 1 107.0491 -0.47
109.0284 C6H5O2+ 1 109.0284 -0.41
115.0542 C9H7+ 1 115.0542 -0.12
116.0622 C9H8+ 1 116.0621 1.03
117.0698 C9H9+ 1 117.0699 -0.52
120.0574 C8H8O+ 1 120.057 3.49
121.0642 C8H9O+ 1 121.0648 -4.59
123.044 C7H7O2+ 1 123.0441 -0.75
127.0538 C10H7+ 1 127.0542 -3.51
135.0804 C9H11O+ 1 135.0804 -0.29
145.0648 C10H9O+ 1 145.0648 -0.13
148.0521 C9H8O2+ 1 148.0519 1.81
163.0752 C10H11O2+ 1 163.0754 -1.08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0386 365047.7 48
55.0179 115012.1 15
58.0287 3442651.8 454
65.0384 115203.7 15
68.9969 71621 9
71.0493 75711 10
77.0388 363007.2 47
79.0541 439249.9 58
81.0335 77945 10
91.0542 1688965.4 223
93.0336 95880.1 12
93.0698 114995 15
95.0491 1360634.6 179
103.054 117757.5 15
105.0697 74799.1 9
107.0491 7559785.5 999
109.0284 85444.5 11
115.0542 2688863.8 355
116.0622 120000.9 15
117.0698 3525693.5 465
120.0574 63744 8
121.0642 116734.3 15
123.044 355446.7 46
127.0538 179147.4 23
135.0804 1181399.2 156
145.0648 884719.8 116
148.0521 109320.5 14
163.0752 173827.2 22
//
