ACCESSION: MSBNK-LCSB-LU109206
RECORD_TITLE: 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine; LC-ESI-QFT; MS2; CE: 90; 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 6420
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6419
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 24425819.6875
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$SPLASH: splash10-0006-9500000000-8a5253b90d437bd11bca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.64
  53.0021 C3HO+ 1 53.0022 -1.04
  53.0386 C4H5+ 1 53.0386 0.24
  54.0338 C3H4N+ 1 54.0338 -0.69
  55.0179 C3H3O+ 1 55.0178 0.19
  55.0542 C4H7+ 1 55.0542 0.25
  56.0496 C3H6N+ 1 56.0495 2.41
  63.0228 C5H3+ 1 63.0229 -1.63
  65.0385 C5H5+ 1 65.0386 -0.79
  67.0542 C5H7+ 1 67.0542 -0.78
  69.0337 C4H5O+ 1 69.0335 2.35
  74.0965 C4H12N+ 1 74.0964 0.93
  77.0385 C6H5+ 1 77.0386 -1.18
  78.0463 C6H6+ 1 78.0464 -1.08
  79.0542 C6H7+ 1 79.0542 -0.73
  80.0494 C5H6N+ 1 80.0495 -0.63
  81.0335 C5H5O+ 1 81.0335 0.55
  81.0573 C5H7N+ 1 81.0573 0.01
  91.0542 C7H7+ 1 91.0542 -0.07
  92.0494 C6H6N+ 1 92.0495 -0.35
  93.0335 C6H5O+ 1 93.0335 0.47
  93.0573 C6H7N+ 1 93.0573 0.32
  93.0699 C7H9+ 1 93.0699 -0.28
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.0491 C6H7O+ 1 95.0491 -0.54
  96.0445 C5H6NO+ 1 96.0444 0.88
  103.0542 C8H7+ 1 103.0542 -0.26
  104.062 C8H8+ 1 104.0621 -0.74
  105.0336 C7H5O+ 1 105.0335 1.13
  105.0698 C8H9+ 1 105.0699 -0.33
  106.0415 C7H6O+ 1 106.0413 1.81
  106.0651 C7H8N+ 1 106.0651 0.03
  107.0491 C7H7O+ 1 107.0491 -0.23
  107.0728 C7H9N+ 1 107.073 -1.64
  108.0444 C6H6NO+ 1 108.0444 -0.23
  108.0808 C7H10N+ 1 108.0808 0.11
  109.0522 C6H7NO+ 1 109.0522 -0.12
  110.06 C6H8NO+ 1 110.06 -0.5
  115.0542 C9H7+ 1 115.0542 -0.27
  117.0573 C8H7N+ 1 117.0573 -0.3
  117.0698 C9H9+ 1 117.0699 -0.72
  118.0651 C8H8N+ 1 118.0651 0.19
  119.0492 C8H7O+ 1 119.0491 0.21
  119.0855 C9H11+ 1 119.0855 0.07
  120.0442 C7H6NO+ 1 120.0444 -1.39
  120.0808 C8H10N+ 1 120.0808 -0.19
  121.0887 C8H11N+ 1 121.0886 0.72
  122.06 C7H8NO+ 1 122.06 -0.44
  128.0619 C10H8+ 1 128.0621 -0.86
  129.0698 C10H9+ 1 129.0699 -0.36
  130.0651 C9H8N+ 1 130.0651 0.04
  131.0491 C9H7O+ 1 131.0491 -0.48
  131.073 C9H9N+ 1 131.073 0.17
  132.0569 C9H8O+ 1 132.057 -0.46
  132.0807 C9H10N+ 1 132.0808 -0.73
  134.06 C8H8NO+ 1 134.06 0.07
  135.0679 C8H9NO+ 1 135.0679 0.54
  136.0757 C8H10NO+ 1 136.0757 0
  145.0646 C10H9O+ 1 145.0648 -1.22
  147.0803 C10H11O+ 1 147.0804 -0.95
  148.0756 C9H10NO+ 1 148.0757 -0.39
  149.0836 C9H11NO+ 1 149.0835 0.46
  164.107 C10H14NO+ 1 164.107 -0.04
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  51.023 7966.6 1
  53.0021 23153.4 4
  53.0386 351742.8 73
  54.0338 46384.7 9
  55.0179 93108.4 19
  55.0542 207314.4 43
  56.0496 5521.2 1
  63.0228 6802.2 1
  65.0385 304901.8 63
  67.0542 315528.2 65
  69.0337 5320.5 1
  74.0965 6109.6 1
  77.0385 162295.4 33
  78.0463 27566.3 5
  79.0542 157285.4 32
  80.0494 627683.4 131
  81.0335 39786.9 8
  81.0573 138750.4 29
  91.0542 2018387.8 422
  92.0494 72682.1 15
  93.0335 24801.5 5
  93.0573 383758.7 80
  93.0699 39895.8 8
  94.0651 4777437.5 999
  95.0491 1002349.9 209
  96.0445 29730.3 6
  103.0542 165844.4 34
  104.062 154054.4 32
  105.0336 47547.9 9
  105.0698 18928.8 3
  106.0415 4807.6 1
  106.0651 78104.5 16
  107.0491 153290.9 32
  107.0728 8509.9 1
  108.0444 126758 26
  108.0808 12136.2 2
  109.0522 3307349.8 691
  110.06 66470.3 13
  115.0542 60862.6 12
  117.0573 40410.2 8
  117.0698 161555.2 33
  118.0651 22835.2 4
  119.0492 110540.4 23
  119.0855 160035.1 33
  120.0442 24292.4 5
  120.0808 12173.8 2
  121.0887 5223.6 1
  122.06 1647557.9 344
  128.0619 51527.5 10
  129.0698 17704.1 3
  130.0651 158265.5 33
  131.0491 98517.8 20
  131.073 39912.9 8
  132.0569 71270 14
  132.0807 52127.6 10
  134.06 74888.4 15
  135.0679 21362.8 4
  136.0757 58395.7 12
  145.0646 13353.7 2
  147.0803 62384.1 13
  148.0756 37725.8 7
  149.0836 66777.7 13
  164.107 8263.3 1
//