ACCESSION: MSBNK-Eawag-EQ01121307
RECORD_TITLE: 3-Hydroxycarbofuran; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0aou-9600000000-4dc94a7c5ae57c3afa87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.75
  53.0386 C4H5+ 1 53.0386 0.1
  55.0178 C3H3O+ 1 55.0178 -0.09
  58.0287 C2H4NO+ 1 58.0287 -0.55
  65.0386 C5H5+ 1 65.0386 -0.29
  67.0544 C5H7+ 1 67.0542 1.98
  68.9972 C3HO2+ 1 68.9971 1.37
  77.0385 C6H5+ 1 77.0386 -0.56
  79.0542 C6H7+ 1 79.0542 -0.17
  81.0334 C5H5O+ 1 81.0335 -0.63
  91.0542 C7H7+ 1 91.0542 -0.45
  95.0491 C6H7O+ 1 95.0491 -0.02
  102.0462 C8H6+ 1 102.0464 -2.28
  107.0491 C7H7O+ 1 107.0491 -0.62
  115.0542 C9H7+ 1 115.0542 -0.51
  117.0698 C9H9+ 1 117.0699 -0.65
  123.0443 C7H7O2+ 1 123.0441 2.1
  127.0543 C10H7+ 1 127.0542 0.81
  145.0651 C10H9O+ 1 145.0648 1.97
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.023 114222.9 27
  53.0386 707480.6 169
  55.0178 189530.9 45
  58.0287 3233318 772
  65.0386 666239.2 159
  67.0544 86741.1 20
  68.9972 90275.1 21
  77.0385 1506406.8 360
  79.0542 826266.2 197
  81.0334 208556.1 49
  91.0542 3997482.5 955
  95.0491 1118134.5 267
  102.0462 280274 67
  107.0491 4178749 999
  115.0542 3445962 823
  117.0698 865964.8 207
  123.0443 204483.5 48
  127.0543 252268.7 60
  145.0651 61533.7 14
//