ACCESSION: MSBNK-LCSB-LU073104
RECORD_TITLE: 3-Methyl-N-phenylaniline; LC-ESI-QFT; MS2; CE: 60; 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 9736
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9731
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 9254477.75
MS$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$SPLASH: splash10-0a4l-4900000000-4ef542a5a9ea1e2e9faf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.14
65.0385 C5H5+ 1 65.0386 -0.61
66.0464 C5H6+ 1 66.0464 -0.43
67.0541 C5H7+ 1 67.0542 -1.16
77.0386 C6H5+ 1 77.0386 -0.33
79.0542 C6H7+ 1 79.0542 -0.4
91.0542 C7H7+ 1 91.0542 0.18
92.0495 C6H6N+ 1 92.0495 0.07
93.0573 C6H7N+ 1 93.0573 0.25
106.0652 C7H8N+ 1 106.0651 0.42
107.0729 C7H9N+ 1 107.073 -0.19
128.0618 C10H8+ 1 128.0621 -2.2
129.0698 C10H9+ 1 129.0699 -0.5
130.0652 C9H8N+ 1 130.0651 0.25
141.0697 C11H9+ 1 141.0699 -1.1
142.0779 C11H10+ 1 142.0777 1.29
143.0729 C10H9N+ 1 143.073 -0.07
143.0856 C11H11+ 1 143.0855 0.34
144.0807 C10H10N+ 1 144.0808 -0.58
152.0621 C12H8+ 1 152.0621 0.27
154.065 C11H8N+ 1 154.0651 -0.86
155.0731 C11H9N+ 1 155.073 1.04
156.0807 C11H10N+ 1 156.0808 -0.42
157.1011 C12H13+ 1 157.1012 -0.22
165.07 C13H9+ 1 165.0699 1.05
166.0779 C13H10+ 1 166.0777 1.15
167.0733 C12H9N+ 1 167.073 1.91
167.0855 C13H11+ 1 167.0855 -0.21
168.0808 C12H10N+ 1 168.0808 0.28
169.0886 C12H11N+ 1 169.0886 0.03
182.0965 C13H12N+ 1 182.0964 0.47
183.1046 C13H13N+ 1 183.1043 2.15
184.1121 C13H14N+ 1 184.1121 0.25
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0386 4714.9 2
65.0385 158027.6 71
66.0464 9382.3 4
67.0541 6453.1 2
77.0386 6041.5 2
79.0542 193062.5 87
91.0542 104333.3 47
92.0495 1279643.9 576
93.0573 1195271.6 538
106.0652 783013.2 352
107.0729 2216609.5 999
128.0618 3223.9 1
129.0698 7681.5 3
130.0652 2733.1 1
141.0697 3684.7 1
142.0779 15883.6 7
143.0729 5276.3 2
143.0856 3015.7 1
144.0807 3269 1
152.0621 43511.1 19
154.065 20373.8 9
155.0731 5503.8 2
156.0807 4550.1 2
157.1011 8490.8 3
165.07 29402.5 13
166.0779 11725.8 5
167.0733 7327.6 3
167.0855 28595.9 12
168.0808 103486.6 46
169.0886 1281327.9 577
182.0965 10799.3 4
183.1046 34113.2 15
184.1121 1375435.9 619
//
