MassBank Record: LU109203

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2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU109203
RECORD_TITLE: 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1092
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7584
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7582

CH$NAME: 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine
CH$NAME: 2,2-dimethyl-3H-1-benzofuran-7-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13NO
CH$EXACT_MASS: 163.0997
CH$SMILES: CC1(C)CC2=C(O1)C(N)=CC=C2
CH$IUPAC: InChI=1S/C10H13NO/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5H,6,11H2,1-2H3
CH$LINK: CAS 6936-64-7
CH$LINK: PUBCHEM CID:91697
CH$LINK: INCHIKEY LMTIGABGABPAGU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82800

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.381 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 164.107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20554652.65625
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 2.99.2

PK$SPLASH: splash10-00di-0900000000-5f21e0a75b48796f50d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0856 C7H11+ 1 95.0855 1.1
  105.0699 C8H9+ 1 105.0699 0.56
  106.065 C7H8N+ 1 106.0651 -1.18
  107.073 C7H9N+ 1 107.073 0.23
  109.0523 C6H7NO+ 1 109.0522 0.66
  122.0964 C8H12N+ 1 122.0964 -0.12
  123.0803 C8H11O+ 1 123.0804 -0.86
  131.0732 C9H9N+ 1 131.073 1.7
  146.0964 C10H12N+ 1 146.0964 -0.11
  147.0804 C10H11O+ 1 147.0804 0.05
  164.107 C10H14NO+ 1 164.107 0.2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  95.0856 20344.3 1
  105.0699 522788 39
  106.065 22966.6 1
  107.073 1329619.6 99
  109.0523 30228.3 2
  122.0964 13385191 999
  123.0803 466561.4 34
  131.0732 26287.5 1
  146.0964 213036.2 15
  147.0804 21447.6 1
  164.107 3985231.5 297
//