ACCESSION: MSBNK-LCSB-LU073103
RECORD_TITLE: 3-Methyl-N-phenylaniline; LC-ESI-QFT; MS2; CE: 45; 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 9782
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9780
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 7116151.3125
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$SPLASH: splash10-001i-1900000000-e2c4bf8697dbf7d13696
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.01
  67.0541 C5H7+ 1 67.0542 -1.16
  79.0541 C6H7+ 1 79.0542 -0.98
  91.0541 C7H7+ 1 91.0542 -1.32
  92.0494 C6H6N+ 1 92.0495 -0.68
  93.0572 C6H7N+ 1 93.0573 -0.73
  106.0651 C7H8N+ 1 106.0651 -0.52
  107.0729 C7H9N+ 1 107.073 -0.83
  152.0621 C12H8+ 1 152.0621 0.07
  154.065 C11H8N+ 1 154.0651 -0.56
  157.1011 C12H13+ 1 157.1012 -0.6
  165.0701 C13H9+ 1 165.0699 1.23
  167.0854 C13H11+ 1 167.0855 -0.57
  168.0807 C12H10N+ 1 168.0808 -0.63
  169.0885 C12H11N+ 1 169.0886 -0.61
  182.0964 C13H12N+ 1 182.0964 -0.2
  183.1043 C13H13N+ 1 183.1043 0.32
  184.112 C13H14N+ 1 184.1121 -0.66
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0384 33096.1 6
  67.0541 6348.3 1
  79.0541 48053.4 9
  91.0541 40840.4 7
  92.0494 1008411.2 196
  93.0572 452251.4 88
  106.0651 628282.1 122
  107.0729 956625.9 186
  152.0621 13519.6 2
  154.065 7257 1
  157.1011 14208 2
  165.0701 8090.4 1
  167.0854 30685.3 5
  168.0807 19483.1 3
  169.0885 865874.2 168
  182.0964 9853.1 1
  183.1043 20059.9 3
  184.112 5126635 999
//