ACCESSION: MSBNK-LCSB-LU073105
RECORD_TITLE: 3-Methyl-N-phenylaniline; 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 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 9724
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9723
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.660 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9968392.640625
MS$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$SPLASH: splash10-0a4l-6900000000-ae1dbd12d750c94a3e35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.86
65.0385 C5H5+ 1 65.0386 -0.84
66.0463 C5H6+ 1 66.0464 -0.89
67.0541 C5H7+ 1 67.0542 -1.73
77.0385 C6H5+ 1 77.0386 -1.62
79.0542 C6H7+ 1 79.0542 -0.69
90.0464 C7H6+ 1 90.0464 -0.51
91.0542 C7H7+ 1 91.0542 0.1
92.0494 C6H6N+ 1 92.0495 -0.35
93.0573 C6H7N+ 1 93.0573 -0.4
94.0651 C6H8N+ 1 94.0651 -0.22
104.0494 C7H6N+ 1 104.0495 -0.97
106.0651 C7H8N+ 1 106.0651 -0.09
107.0729 C7H9N+ 1 107.073 -0.83
115.0542 C9H7+ 1 115.0542 -0.41
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.98
130.0653 C9H8N+ 1 130.0651 1.07
141.07 C11H9+ 1 141.0699 0.63
142.0777 C11H10+ 1 142.0777 0.21
143.0729 C10H9N+ 1 143.073 -0.39
144.0807 C10H10N+ 1 144.0808 -0.69
152.062 C12H8+ 1 152.0621 -0.53
154.0649 C11H8N+ 1 154.0651 -1.65
156.0805 C11H10N+ 1 156.0808 -1.49
157.1017 C12H13+ 1 157.1012 3.28
165.0698 C13H9+ 1 165.0699 -0.53
166.0772 C13H10+ 1 166.0777 -2.89
167.0728 C12H9N+ 1 167.073 -0.92
167.0853 C13H11+ 1 167.0855 -1.3
168.0807 C12H10N+ 1 168.0808 -0.17
169.0885 C12H11N+ 1 169.0886 -0.61
182.0967 C13H12N+ 1 182.0964 1.31
183.1044 C13H13N+ 1 183.1043 0.57
184.112 C13H14N+ 1 184.1121 -0.24
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0385 15110.2 5
65.0385 446955.8 152
66.0463 52679.3 17
67.0541 6646.2 2
77.0385 12151.2 4
79.0542 361970.4 123
90.0464 4936.3 1
91.0542 205917.7 70
92.0494 989843 337
93.0573 2000650.2 682
94.0651 4639 1
104.0494 4027.8 1
106.0651 926417 316
107.0729 2928451 999
115.0542 6251.5 2
128.062 8372.7 2
129.0698 11437.4 3
130.0653 4875.7 1
141.07 8440.4 2
142.0777 22960.5 7
143.0729 9306.8 3
144.0807 4496.3 1
152.062 76493.2 26
154.0649 22567.3 7
156.0805 4987.8 1
157.1017 3898.3 1
165.0698 51258.3 17
166.0772 11040.6 3
167.0728 19816.1 6
167.0853 12769.3 4
168.0807 388365.6 132
169.0885 1056973.5 360
182.0967 18090 6
183.1044 41915.9 14
184.112 233081.8 79
//
