ACCESSION: MSBNK-LCSB-LU073106
RECORD_TITLE: 3-Methyl-N-phenylaniline; 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 731
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 9682
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9681
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 3-Methyl-N-phenylaniline
CH$NAME: 3-Methyldiphenylamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H13N
CH$EXACT_MASS: 183.1048
CH$SMILES: CC1=CC(NC2=CC=CC=C2)=CC=C1
CH$IUPAC: InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3
CH$LINK: CAS
1205-64-7
CH$LINK: PUBCHEM
CID:14569
CH$LINK: INCHIKEY
TWPMMLHBHPYSMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13910
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.660 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 184.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6635024.46875
MS$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$SPLASH: splash10-0a4l-7900000000-90c25f73904bf98563e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.17
53.0386 C4H5+ 1 53.0386 0.58
65.0385 C5H5+ 1 65.0386 -0.61
66.0464 C5H6+ 1 66.0464 -0.77
67.0541 C5H7+ 1 67.0542 -1.61
77.0386 C6H5+ 1 77.0386 -0.13
79.0542 C6H7+ 1 79.0542 -0.5
80.0494 C5H6N+ 1 80.0495 -1.45
80.062 C6H8+ 1 80.0621 -1.1
90.0463 C7H6+ 1 90.0464 -1.53
91.0542 C7H7+ 1 91.0542 0.1
92.0495 C6H6N+ 1 92.0495 -0.1
93.0573 C6H7N+ 1 93.0573 0.01
94.0652 C6H8N+ 1 94.0651 0.76
104.0494 C7H6N+ 1 104.0495 -0.82
106.0651 C7H8N+ 1 106.0651 0.13
107.0729 C7H9N+ 1 107.073 -0.48
115.0542 C9H7+ 1 115.0542 -0.01
128.062 C10H8+ 1 128.0621 -0.65
129.0697 C10H9+ 1 129.0699 -1.33
141.0699 C11H9+ 1 141.0699 0.3
142.0777 C11H10+ 1 142.0777 0.1
143.0732 C10H9N+ 1 143.073 1.53
152.062 C12H8+ 1 152.0621 -0.23
154.0651 C11H8N+ 1 154.0651 -0.37
165.0699 C13H9+ 1 165.0699 0.21
166.0777 C13H10+ 1 166.0777 0.23
167.073 C12H9N+ 1 167.073 0.36
167.0854 C13H11+ 1 167.0855 -0.67
168.0808 C12H10N+ 1 168.0808 -0.08
169.0886 C12H11N+ 1 169.0886 -0.24
182.0964 C13H12N+ 1 182.0964 -0.03
183.1044 C13H13N+ 1 183.1043 0.82
184.1119 C13H14N+ 1 184.1121 -1.16
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.023 2811.3 1
53.0386 33065.7 16
65.0385 588499 291
66.0464 145899.4 72
67.0541 4191 2
77.0386 15309.2 7
79.0542 318837.5 157
80.0494 4290.2 2
80.062 5033.7 2
90.0463 11368.3 5
91.0542 192583.2 95
92.0495 453942.6 224
93.0573 1800698 892
94.0652 3823.1 1
104.0494 2887.7 1
106.0651 1203293.5 596
107.0729 2016362.2 999
115.0542 5989.3 2
128.062 9395.3 4
129.0697 4655.3 2
141.0699 20260.1 10
142.0777 22576.7 11
143.0732 16111.9 7
152.062 66214.8 32
154.0651 30605.3 15
165.0699 51985.5 25
166.0777 9083.9 4
167.073 60592.8 30
167.0854 4999.1 2
168.0808 509728.2 252
169.0886 479203.1 237
182.0964 15351.6 7
183.1044 15505.8 7
184.1119 19188 9
//
