ACCESSION: MSBNK-LCSB-LU046805
RECORD_TITLE: 4-Pentylaniline; 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 468
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 8128
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8126
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-Pentylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H17N
CH$EXACT_MASS: 163.1361
CH$SMILES: CCCCCC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3
CH$LINK: CAS
33228-44-3
CH$LINK: PUBCHEM
CID:93162
CH$LINK: INCHIKEY
DGFTWBUZRHAHTH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
84106
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 15.630 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 164.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20238670.5
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: splash10-0006-9300000000-12a396710fb2737b78ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.9
53.0386 C4H5+ 1 53.0386 0.51
55.0542 C4H7+ 1 55.0542 0.24
63.0229 C5H3+ 1 63.0229 -1.09
65.0386 C5H5+ 1 65.0386 -0.37
66.0464 C5H6+ 1 66.0464 -0.54
67.0542 C5H7+ 1 67.0542 -1.04
69.07 C5H9+ 1 69.0699 1.11
71.0854 C5H11+ 1 71.0855 -1.33
77.0385 C6H5+ 1 77.0386 -1.42
78.0464 C6H6+ 1 78.0464 0.52
79.0542 C6H7+ 1 79.0542 -0.11
81.0699 C6H9+ 1 81.0699 0.77
89.0386 C7H5+ 1 89.0386 0.66
90.0465 C7H6+ 1 90.0464 0.59
91.0543 C7H7+ 1 91.0542 0.35
93.0574 C6H7N+ 1 93.0573 0.58
94.0652 C6H8N+ 1 94.0651 0.35
103.0543 C8H7+ 1 103.0542 0.73
104.0621 C8H8+ 1 104.0621 0.69
105.0699 C8H9+ 1 105.0699 0.5
106.0652 C7H8N+ 1 106.0651 0.34
107.073 C7H9N+ 1 107.073 0.09
108.0809 C7H10N+ 1 108.0808 0.76
117.0699 C9H9+ 1 117.0699 0.58
119.0856 C9H11+ 1 119.0855 0.76
120.0808 C8H10N+ 1 120.0808 0.56
121.0887 C8H11N+ 1 121.0886 1.03
163.1351 C11H17N+ 1 163.1356 -2.69
164.1434 C11H18N+ 1 164.1434 0.41
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
51.0229 4002.1 1
53.0386 69717.1 22
55.0542 137215.7 44
63.0229 3442.8 1
65.0386 161142.1 52
66.0464 106348.3 34
67.0542 19583.7 6
69.07 14061.9 4
71.0854 17617.9 5
77.0385 16598.9 5
78.0464 3772 1
79.0542 104808.9 34
81.0699 10127.2 3
89.0386 19278.1 6
90.0465 106410.4 34
91.0543 3060630.8 999
93.0574 230680.4 75
94.0652 2248120 733
103.0543 57538.4 18
104.0621 17136.5 5
105.0699 229703.1 74
106.0652 582507.1 190
107.073 805466 262
108.0809 11310.5 3
117.0699 19678.8 6
119.0856 10608.1 3
120.0808 33231.3 10
121.0887 12120.6 3
163.1351 4969.5 1
164.1434 768778.6 250
//
