ACCESSION: MSBNK-LCSB-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: 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 6417
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.296 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18215847.03125
MS$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$SPLASH: splash10-0596-7900000000-c90e1733240bd071c52b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.79
53.0023 C3HO+ 1 53.0022 1.34
53.0386 C4H5+ 1 53.0386 0.67
54.0339 C3H4N+ 1 54.0338 1.85
55.0179 C3H3O+ 1 55.0178 0.54
55.0543 C4H7+ 1 55.0542 0.45
65.0386 C5H5+ 1 65.0386 -0.32
67.0542 C5H7+ 1 67.0542 -0.32
69.0334 C4H5O+ 1 69.0335 -1.07
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 0.19
79.0542 C6H7+ 1 79.0542 -0.06
80.0494 C5H6N+ 1 80.0495 -0.34
81.0336 C5H5O+ 1 81.0335 0.73
81.0573 C5H7N+ 1 81.0573 -0.28
91.0543 C7H7+ 1 91.0542 0.35
92.0494 C6H6N+ 1 92.0495 -0.44
93.0335 C6H5O+ 1 93.0335 0.47
93.0574 C6H7N+ 1 93.0573 0.81
93.07 C7H9+ 1 93.0699 1.03
94.0652 C6H8N+ 1 94.0651 0.26
95.0491 C6H7O+ 1 95.0491 -0.13
96.0445 C5H6NO+ 1 96.0444 1.12
103.0542 C8H7+ 1 103.0542 0.18
104.0621 C8H8+ 1 104.0621 0
105.0336 C7H5O+ 1 105.0335 0.99
105.0698 C8H9+ 1 105.0699 -0.54
106.0651 C7H8N+ 1 106.0651 -0.47
107.0492 C7H7O+ 1 107.0491 0.13
108.0445 C6H6NO+ 1 108.0444 0.61
108.0809 C7H10N+ 1 108.0808 1.24
109.0522 C6H7NO+ 1 109.0522 0.3
110.06 C6H8NO+ 1 110.06 0.06
115.0542 C9H7+ 1 115.0542 -0.6
117.0573 C8H7N+ 1 117.0573 -0.3
117.0699 C9H9+ 1 117.0699 -0.06
118.0651 C8H8N+ 1 118.0651 -0.26
119.0492 C8H7O+ 1 119.0491 0.85
119.0856 C9H11+ 1 119.0855 0.52
120.0445 C7H6NO+ 1 120.0444 1.22
120.0808 C8H10N+ 1 120.0808 0.51
121.0524 C7H7NO+ 1 121.0522 1.61
121.0889 C8H11N+ 1 121.0886 2.62
122.06 C7H8NO+ 1 122.06 -0.06
128.0621 C10H8+ 1 128.0621 0.33
129.0698 C10H9+ 1 129.0699 -0.48
130.0652 C9H8N+ 1 130.0651 0.39
131.0492 C9H7O+ 1 131.0491 0.1
131.073 C9H9N+ 1 131.073 0.06
132.057 C9H8O+ 1 132.057 0.47
132.0807 C9H10N+ 1 132.0808 -0.27
134.0602 C8H8NO+ 1 134.06 1.43
135.0679 C8H9NO+ 1 135.0679 0.31
136.0758 C8H10NO+ 1 136.0757 0.44
145.065 C10H9O+ 1 145.0648 1.3
147.0805 C10H11O+ 1 147.0804 0.09
148.0757 C9H10NO+ 1 148.0757 -0.18
149.0837 C9H11NO+ 1 149.0835 1.07
164.1071 C10H14NO+ 1 164.107 0.51
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
51.023 7272.5 1
53.0023 14298.9 2
53.0386 157348.4 30
54.0339 10785.6 2
55.0179 113949.4 22
55.0543 288393.9 55
65.0386 129219.1 24
67.0542 140359.6 27
69.0334 5776.9 1
77.0385 53350.8 10
78.0464 9354.3 1
79.0542 121560.5 23
80.0494 249581.4 48
81.0336 12759.2 2
81.0573 45369.5 8
91.0543 1945645.6 375
92.0494 49734.3 9
93.0335 34652.1 6
93.0574 180840.5 34
93.07 40246.7 7
94.0652 5174117.5 999
95.0491 459824.4 88
96.0445 11662.4 2
103.0542 99924.5 19
104.0621 96526.4 18
105.0336 24139.4 4
105.0698 30188.3 5
106.0651 41339.4 7
107.0492 153154.8 29
108.0445 94088 18
108.0809 19045.2 3
109.0522 4089958.5 789
110.06 113745.9 21
115.0542 38207 7
117.0573 21787.2 4
117.0699 217651.5 42
118.0651 27512.2 5
119.0492 183990.2 35
119.0856 431369.8 83
120.0445 18962.9 3
120.0808 15889.8 3
121.0524 5743.2 1
121.0889 8318.8 1
122.06 3790954.2 731
128.0621 40090.9 7
129.0698 44005.8 8
130.0652 66299.6 12
131.0492 52604.1 10
131.073 52551.7 10
132.057 106259.9 20
132.0807 54426.5 10
134.0602 44403 8
135.0679 16902.3 3
136.0758 158736 30
145.065 16541.4 3
147.0805 319985.7 61
148.0757 34616.2 6
149.0837 141078.2 27
164.1071 71825.9 13
//
