ACCESSION: MSBNK-Eawag-EQ01121303
RECORD_TITLE: 3-Hydroxycarbofuran; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-03di-0900000000-6e22606594d7b81dc415
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.89
  58.0287 C2H4NO+ 1 58.0287 -0.42
  71.0491 C4H7O+ 1 71.0491 -0.41
  95.0495 C6H7O+ 1 95.0491 3.92
  107.0491 C7H7O+ 1 107.0491 -0.55
  117.0697 C9H9+ 1 117.0699 -1.5
  121.0645 C8H9O+ 1 121.0648 -2
  123.0439 C7H7O2+ 1 123.0441 -1.37
  135.0804 C9H11O+ 1 135.0804 -0.29
  145.0647 C10H9O+ 1 145.0648 -0.56
  163.0753 C10H11O2+ 1 163.0754 -0.42
  181.0859 C10H13O3+ 1 181.0859 -0.12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0386 61700.6 3
  58.0287 2223893 128
  71.0491 969568.9 56
  95.0495 131460.5 7
  107.0491 1232275.2 71
  117.0697 722899.2 41
  121.0645 183538 10
  123.0439 70879.3 4
  135.0804 7057284 407
  145.0647 2948278.5 170
  163.0753 17296304 999
  181.0859 6368533 367
//