ACCESSION: MSBNK-Eawag-EQ01121304
RECORD_TITLE: 3-Hydroxycarbofuran; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-06rj-1900000000-6646d6eec3dc46334531
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.34
  55.0177 C3H3O+ 1 55.0178 -1.68
  58.0287 C2H4NO+ 1 58.0287 -0.09
  71.0491 C4H7O+ 1 71.0491 -0.95
  91.0544 C7H7+ 1 91.0542 2.23
  93.0699 C7H9+ 1 93.0699 -0.23
  95.0491 C6H7O+ 1 95.0491 -0.74
  107.0491 C7H7O+ 1 107.0491 -0.33
  115.0538 C9H7+ 1 115.0542 -4.03
  117.0698 C9H9+ 1 117.0699 -0.65
  121.0646 C8H9O+ 1 121.0648 -1.75
  123.0436 C7H7O2+ 1 123.0441 -3.54
  127.0541 C10H7+ 1 127.0542 -0.69
  135.0804 C9H11O+ 1 135.0804 -0.29
  145.0648 C10H9O+ 1 145.0648 -0.24
  163.0753 C10H11O2+ 1 163.0754 -0.14
  181.0862 C10H13O3+ 1 181.0859 1.48
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0385 199056.8 24
  55.0177 56091.4 6
  58.0287 3084894.5 381
  71.0491 434495.8 53
  91.0544 161054.7 19
  93.0699 130777.8 16
  95.0491 619607.9 76
  107.0491 4536327.5 560
  115.0538 336546.8 41
  117.0698 2734077.2 337
  121.0646 232743.3 28
  123.0436 133935.8 16
  127.0541 84171.2 10
  135.0804 8081996 999
  145.0648 4167470 515
  163.0753 6001894 741
  181.0862 665587 82
//