ACCESSION: MSBNK-LCSB-LU062105
RECORD_TITLE: 4-Hexylaniline; 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 621
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8617
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8615
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-Hexylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H19N
CH$EXACT_MASS: 177.1517
CH$SMILES: CCCCCCC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3
CH$LINK: CAS
33228-45-4
CH$LINK: PUBCHEM
CID:36382
CH$LINK: INCHIKEY
OVEMTTZEBOCJDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33438
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 16.558 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 178.159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25593105.3125
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: splash10-0006-9300000000-691b7986f9ad7746b535
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.72
55.0542 C4H7+ 1 55.0542 0.38
57.0699 C4H9+ 1 57.0699 0.34
63.0229 C5H3+ 1 63.0229 -1.15
65.0386 C5H5+ 1 65.0386 -0.37
66.0464 C5H6+ 1 66.0464 -0.2
67.0543 C5H7+ 1 67.0542 1
69.0699 C5H9+ 1 69.0699 -0.33
77.0386 C6H5+ 1 77.0386 -0.23
78.0464 C6H6+ 1 78.0464 -0.17
79.0542 C6H7+ 1 79.0542 -0.01
81.0701 C6H9+ 1 81.0699 2.18
85.1016 C6H13+ 1 85.1012 5.21
89.0384 C7H5+ 1 89.0386 -1.65
90.0464 C7H6+ 1 90.0464 0.42
91.0543 C7H7+ 1 91.0542 0.44
93.0573 C6H7N+ 1 93.0573 0.5
94.0652 C6H8N+ 1 94.0651 0.43
103.0543 C8H7+ 1 103.0542 0.73
104.0621 C8H8+ 1 104.0621 0.18
105.07 C8H9+ 1 105.0699 0.72
106.0652 C7H8N+ 1 106.0651 0.34
107.073 C7H9N+ 1 107.073 0.09
108.0809 C7H10N+ 1 108.0808 1.19
115.0542 C9H7+ 1 115.0542 -0.15
117.07 C9H9+ 1 117.0699 1.03
119.0857 C9H11+ 1 119.0855 1.21
120.0808 C8H10N+ 1 120.0808 0.5
121.0886 C8H11N+ 1 121.0886 -0.36
178.1591 C12H20N+ 1 178.159 0.34
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0386 74217.5 20
55.0542 106669.7 29
57.0699 189943.8 51
63.0229 7142 1
65.0386 224717.2 61
66.0464 131664.7 35
67.0543 19534.7 5
69.0699 11572.9 3
77.0386 23204.2 6
78.0464 13437.7 3
79.0542 109929.4 30
81.0701 7158 1
85.1016 3786.8 1
89.0384 32658.1 8
90.0464 156523.9 42
91.0543 3654303.5 999
93.0573 210344.9 57
94.0652 2204937.5 602
103.0543 68494.2 18
104.0621 25615.6 7
105.07 198545.4 54
106.0652 776150.2 212
107.073 941015.3 257
108.0809 8813.8 2
115.0542 4182.1 1
117.07 22619.6 6
119.0857 6202.6 1
120.0808 92270.6 25
121.0886 18191.2 4
178.1591 712641.2 194
//
