ACCESSION: MSBNK-Eawag-EQ01121309
RECORD_TITLE: 3-Hydroxycarbofuran; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0gbc-9100000000-3e69cf27eb15063c60cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.87
  53.0385 C4H5+ 1 53.0386 -0.84
  55.0179 C3H3O+ 1 55.0178 0.33
  58.0287 C2H4NO+ 1 58.0287 -0.22
  63.0229 C5H3+ 1 63.0229 -0.2
  65.0385 C5H5+ 1 65.0386 -0.76
  77.0385 C6H5+ 1 77.0386 -0.86
  79.0543 C6H7+ 1 79.0542 1.37
  81.0332 C5H5O+ 1 81.0335 -3.27
  89.0385 C7H5+ 1 89.0386 -0.35
  91.0542 C7H7+ 1 91.0542 -0.71
  95.0489 C6H7O+ 1 95.0491 -2.02
  102.0463 C8H6+ 1 102.0464 -0.78
  107.0493 C7H7O+ 1 107.0491 1.31
  115.0542 C9H7+ 1 115.0542 -0.45
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0229 1241438.4 656
  53.0385 552980.4 292
  55.0179 295949.9 156
  58.0287 1192869 631
  63.0229 382875.1 202
  65.0385 1888096.8 999
  77.0385 1204376 637
  79.0543 171789 90
  81.0332 128769.4 68
  89.0385 351729 186
  91.0542 1886825.9 998
  95.0489 352775.8 186
  102.0463 319520 169
  107.0493 156438.7 82
  115.0542 1222383.5 646
//