MassBank Record: LU109205

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2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: LU109205
RECORD_TITLE: 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine; LC-ESI-QFT; MS2; CE: 75; 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 7532
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7530

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17779009.625
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$SPLASH: splash10-0ab9-0900000000-5c2c8875a1ea7db23fdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.41
  67.0541 C5H7+ 1 67.0542 -1.48
  77.0386 C6H5+ 1 77.0386 -0.21
  79.0542 C6H7+ 1 79.0542 -0.28
  80.0495 C5H6N+ 1 80.0495 0.77
  81.0699 C6H9+ 1 81.0699 0.22
  91.0543 C7H7+ 1 91.0542 0.47
  94.0652 C6H8N+ 1 94.0651 0.46
  95.0492 C6H7O+ 1 95.0491 0.3
  95.0855 C7H11+ 1 95.0855 -0.11
  103.0543 C8H7+ 1 103.0542 0.5
  105.07 C8H9+ 1 105.0699 0.85
  106.0652 C7H8N+ 1 106.0651 0.91
  107.0729 C7H9N+ 1 107.073 -0.2
  108.057 C7H8O+ 1 108.057 -0.11
  109.0523 C6H7NO+ 1 109.0522 0.52
  120.0809 C8H10N+ 1 120.0808 1.34
  121.0885 C8H11N+ 1 121.0886 -1.04
  122.0964 C8H12N+ 1 122.0964 -0.12
  123.0804 C8H11O+ 1 123.0804 -0.36
  131.073 C9H9N+ 1 131.073 0.65
  146.0965 C10H12N+ 1 146.0964 0.41
  164.107 C10H14NO+ 1 164.107 0.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0387 14201.3 1
  67.0541 21117.6 2
  77.0386 10155.2 1
  79.0542 152192.6 17
  80.0495 9103.1 1
  81.0699 9168 1
  91.0543 25193.8 2
  94.0652 63610.8 7
  95.0492 36195.2 4
  95.0855 65390.8 7
  103.0543 88193.9 10
  105.07 870640.1 102
  106.0652 385393.9 45
  107.0729 8467991 999
  108.057 37223.7 4
  109.0523 34623.3 4
  120.0809 25387 2
  121.0885 16800 1
  122.0964 4946990.5 583
  123.0804 110386.6 13
  131.073 26547.6 3
  146.0965 27139.9 3
  164.107 51846 6
//