ACCESSION: MSBNK-Eawag-EQ01121308
RECORD_TITLE: 3-Hydroxycarbofuran; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0693-9300000000-74ef6be46130adb3a4f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.1
  53.0386 C4H5+ 1 53.0386 0.03
  55.0178 C3H3O+ 1 55.0178 -1.34
  58.0287 C2H4NO+ 1 58.0287 -0.29
  63.0229 C5H3+ 1 63.0229 -0.14
  65.0385 C5H5+ 1 65.0386 -0.53
  77.0385 C6H5+ 1 77.0386 -0.46
  79.0542 C6H7+ 1 79.0542 0.12
  81.0335 C5H5O+ 1 81.0335 0.12
  89.0385 C7H5+ 1 89.0386 -1.12
  91.0542 C7H7+ 1 91.0542 -0.29
  95.0493 C6H7O+ 1 95.0491 2.07
  102.0462 C8H6+ 1 102.0464 -2.28
  107.0491 C7H7O+ 1 107.0491 -0.47
  115.0542 C9H7+ 1 115.0542 -0.25
  116.0619 C9H8+ 1 116.0621 -1.34
  117.0698 C9H9+ 1 117.0699 -0.91
  123.0444 C7H7O2+ 1 123.0441 2.91
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 482477.6 184
  53.0386 595946.2 228
  55.0178 265003.5 101
  58.0287 1705909.1 652
  63.0229 110518.9 42
  65.0385 1203975.8 460
  77.0385 1405856.9 537
  79.0542 384347.1 147
  81.0335 111488.1 42
  89.0385 166856.3 63
  91.0542 2610869.8 999
  95.0493 522182.6 199
  102.0462 325495.5 124
  107.0491 975802.4 373
  115.0542 1758849.5 672
  116.0619 123860.6 47
  117.0698 125141.2 47
  123.0444 108740.7 41
//