ACCESSION: MSBNK-LCSB-LU109204
RECORD_TITLE: 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1092
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6409
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6407
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 12.296 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 164.107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17233852.375
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$SPLASH: splash10-05fu-3900000000-f8644b4d0e41fa73f8d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.71
  53.0386 C4H5+ 1 53.0386 0.17
  55.0178 C3H3O+ 1 55.0178 -0.5
  55.0542 C4H7+ 1 55.0542 -0.24
  65.0385 C5H5+ 1 65.0386 -1.37
  67.0542 C5H7+ 1 67.0542 -1.01
  77.0384 C6H5+ 1 77.0386 -2.87
  79.0542 C6H7+ 1 79.0542 -0.73
  80.0494 C5H6N+ 1 80.0495 -0.91
  81.0572 C5H7N+ 1 81.0573 -1.78
  91.0542 C7H7+ 1 91.0542 -0.41
  92.0493 C6H6N+ 1 92.0495 -1.68
  93.0334 C6H5O+ 1 93.0335 -1.5
  93.0573 C6H7N+ 1 93.0573 -0.5
  93.0699 C7H9+ 1 93.0699 0.54
  94.0651 C6H8N+ 1 94.0651 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.78
  103.0542 C8H7+ 1 103.0542 0.11
  104.062 C8H8+ 1 104.0621 -0.66
  105.0334 C7H5O+ 1 105.0335 -0.97
  105.0698 C8H9+ 1 105.0699 -1.05
  106.065 C7H8N+ 1 106.0651 -1.41
  107.0491 C7H7O+ 1 107.0491 -0.37
  107.0729 C7H9N+ 1 107.073 -0.92
  108.0444 C6H6NO+ 1 108.0444 0.19
  108.0806 C7H10N+ 1 108.0808 -1.23
  109.0522 C6H7NO+ 1 109.0522 -0.33
  110.0599 C6H8NO+ 1 110.06 -0.98
  115.0538 C9H7+ 1 115.0542 -4.12
  117.0698 C9H9+ 1 117.0699 -0.46
  118.0652 C8H8N+ 1 118.0651 0.84
  119.0492 C8H7O+ 1 119.0491 0.59
  119.0855 C9H11+ 1 119.0855 0.01
  120.0443 C7H6NO+ 1 120.0444 -0.44
  120.0807 C8H10N+ 1 120.0808 -1.02
  122.0599 C7H8NO+ 1 122.06 -0.81
  128.0619 C10H8+ 1 128.0621 -1.1
  129.0697 C10H9+ 1 129.0699 -1.19
  130.065 C9H8N+ 1 130.0651 -0.78
  131.0492 C9H7O+ 1 131.0491 0.22
  131.0728 C9H9N+ 1 131.073 -1.11
  132.0569 C9H8O+ 1 132.057 -0.46
  132.0806 C9H10N+ 1 132.0808 -1.19
  134.0601 C8H8NO+ 1 134.06 0.29
  135.0675 C8H9NO+ 1 135.0679 -2.4
  136.0757 C8H10NO+ 1 136.0757 -0.23
  145.0645 C10H9O+ 1 145.0648 -1.85
  146.0964 C10H12N+ 1 146.0964 -0.29
  147.0803 C10H11O+ 1 147.0804 -0.64
  148.0754 C9H10NO+ 1 148.0757 -1.83
  149.0835 C9H11NO+ 1 149.0835 -0.06
  164.1069 C10H14NO+ 1 164.107 -0.42
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51.023 6687 1
  53.0386 43558.6 8
  55.0178 76198.3 14
  55.0542 205654.4 40
  65.0385 29049.3 5
  67.0542 28462.4 5
  77.0384 13778.6 2
  79.0542 44458.8 8
  80.0494 74304.4 14
  81.0572 13005 2
  91.0542 1042860.3 203
  92.0493 17848.6 3
  93.0334 16451.1 3
  93.0573 39166.9 7
  93.0699 19688.8 3
  94.0651 2572103.5 501
  95.0491 88142.4 17
  103.0542 28152.3 5
  104.062 21895.9 4
  105.0334 10038.3 1
  105.0698 25205.9 4
  106.065 12600.6 2
  107.0491 104178.6 20
  107.0729 6360.4 1
  108.0444 102056.8 19
  108.0806 9708.2 1
  109.0522 3147228 613
  110.0599 126083.6 24
  115.0538 6767.9 1
  117.0698 142222.3 27
  118.0652 9886.9 1
  119.0492 129269.1 25
  119.0855 608781.6 118
  120.0443 7536.2 1
  120.0807 5892.2 1
  122.0599 5124112 999
  128.0619 11721.2 2
  129.0697 39678 7
  130.065 13163.1 2
  131.0492 11984.9 2
  131.0728 33234.7 6
  132.0569 65883.8 12
  132.0806 10726.4 2
  134.0601 11332.8 2
  135.0675 12012.1 2
  136.0757 307256.8 59
  145.0645 11690.6 2
  146.0964 11887 2
  147.0803 826881.4 161
  148.0754 12478 2
  149.0835 136178.8 26
  164.1069 436349.9 85
//