ACCESSION: MSBNK-Eawag-EQ01121301
RECORD_TITLE: 3-Hydroxycarbofuran; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-001i-0960000000-7ab2b629837974f29216
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.0753 C10H11O2+ 1 163.0754 -0.14
  181.0859 C10H13O3+ 1 181.0859 -0.21
  207.0651 C11H11O4+ 1 207.0652 -0.53
  220.0969 C12H14NO3+ 1 220.0968 0.39
  238.1075 C12H16NO4+ 1 238.1074 0.43
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  163.0753 6190540.5 264
  181.0859 23348688 999
  207.0651 382741.8 16
  220.0969 9746115 416
  238.1075 10501065 449
//