ACCESSION: MSBNK-LCSB-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: 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 6437
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6434
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.296 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 17068885.875
MS$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$SPLASH: splash10-00di-0900000000-04315a26a575a01113e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.1
55.0179 C3H3O+ 1 55.0178 0.26
55.0542 C4H7+ 1 55.0542 0.11
79.0542 C6H7+ 1 79.0542 -0.63
80.0494 C5H6N+ 1 80.0495 -0.91
91.0542 C7H7+ 1 91.0542 -0.24
92.0493 C6H6N+ 1 92.0495 -1.76
93.0573 C6H7N+ 1 93.0573 0.32
94.0651 C6H8N+ 1 94.0651 -0.06
95.049 C6H7O+ 1 95.0491 -1.82
103.0543 C8H7+ 1 103.0542 0.48
105.0697 C8H9+ 1 105.0699 -1.63
107.0491 C7H7O+ 1 107.0491 -0.23
108.0444 C6H6NO+ 1 108.0444 0.26
109.0522 C6H7NO+ 1 109.0522 -0.12
110.06 C6H8NO+ 1 110.06 -0.43
117.0699 C9H9+ 1 117.0699 -0.13
119.0493 C8H7O+ 1 119.0491 0.98
119.0856 C9H11+ 1 119.0855 0.26
122.06 C7H8NO+ 1 122.06 -0.62
129.0698 C10H9+ 1 129.0699 -0.95
131.0728 C9H9N+ 1 131.073 -1.22
132.0569 C9H8O+ 1 132.057 -0.23
136.0757 C8H10NO+ 1 136.0757 -0.12
146.0964 C10H12N+ 1 146.0964 -0.39
147.0804 C10H11O+ 1 147.0804 -0.54
149.0836 C9H11NO+ 1 149.0835 0.25
164.107 C10H14NO+ 1 164.107 -0.23
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0386 8772.5 1
55.0179 47092.3 5
55.0542 171344.5 20
79.0542 16102.8 1
80.0494 22971.1 2
91.0542 549702.1 65
92.0493 8945.3 1
93.0573 9480.4 1
94.0651 998378.2 119
95.049 17401.5 2
103.0543 14359.7 1
105.0697 23068.9 2
107.0491 54828.8 6
108.0444 169143.6 20
109.0522 3238545.2 386
110.06 191942.4 22
117.0699 61691.1 7
119.0493 65953.9 7
119.0856 744485.3 88
122.06 8375843 999
129.0698 35170.5 4
131.0728 14251.4 1
132.0569 36626.1 4
136.0757 562531.1 67
146.0964 27132.9 3
147.0804 2241315.2 267
149.0836 121759.9 14
164.107 3295616.5 393
//
