ACCESSION: MSBNK-Eawag-EQ01121305
RECORD_TITLE: 3-Hydroxycarbofuran; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0aor-2900000000-c24e614f9b636449a1ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.83
  55.0178 C3H3O+ 1 55.0178 -1.27
  58.0288 C2H4NO+ 1 58.0287 0.17
  71.0491 C4H7O+ 1 71.0491 -1.27
  77.0386 C6H5+ 1 77.0386 -0.16
  79.0542 C6H7+ 1 79.0542 -0.46
  91.0542 C7H7+ 1 91.0542 -0.71
  93.0332 C6H5O+ 1 93.0335 -3.17
  93.0696 C7H9+ 1 93.0699 -2.61
  95.0491 C6H7O+ 1 95.0491 -0.1
  107.0491 C7H7O+ 1 107.0491 -0.12
  109.0288 C6H5O2+ 1 109.0284 3.37
  115.0543 C9H7+ 1 115.0542 0.28
  117.0699 C9H9+ 1 117.0699 -0.13
  121.0649 C8H9O+ 1 121.0648 1.15
  123.0439 C7H7O2+ 1 123.0441 -0.87
  127.0541 C10H7+ 1 127.0542 -0.99
  135.0804 C9H11O+ 1 135.0804 0.04
  145.0648 C10H9O+ 1 145.0648 -0.03
  163.0753 C10H11O2+ 1 163.0754 -0.05
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0387 309971.8 38
  55.0178 144459.9 17
  58.0288 3443109.2 427
  71.0491 207182.5 25
  77.0386 106559.4 13
  79.0542 223136.7 27
  91.0542 677104 84
  93.0332 69059.8 8
  93.0696 115597.7 14
  95.0491 1377206.8 170
  107.0491 8050036 999
  109.0288 78742.1 9
  115.0543 1595109.8 197
  117.0699 4551348.5 564
  121.0649 208587.9 25
  123.0439 237129.4 29
  127.0541 177746 22
  135.0804 4506936 559
  145.0648 2516604.8 312
  163.0753 1333337.1 165
//