ACCESSION: MSBNK-LCSB-LU059806
RECORD_TITLE: 1,1,2-Trimethyl-1H-benzo[e]indole; 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 598
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 9026
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9021
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 1,1,2-Trimethyl-1H-benzo[e]indole
CH$NAME: 1,1,2-trimethylbenzo[e]indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H15N
CH$EXACT_MASS: 209.1204
CH$SMILES: CC1=NC2=C(C3=C(C=CC=C3)C=C2)C1(C)C
CH$IUPAC: InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3
CH$LINK: CAS
41532-84-7
CH$LINK: PUBCHEM
CID:170530
CH$LINK: INCHIKEY
WJZSZXCWMATYFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
149093
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.412 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 210.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3076326.09375
MS$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$SPLASH: splash10-0006-0900000000-56babb2a3fb2c9070e0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0621 C12H8+ 1 152.0621 0.47
153.07 C12H9+ 1 153.0699 0.59
167.0733 C12H9N+ 1 167.073 2.18
178.0781 C14H10+ 1 178.0777 2.37
179.073 C13H9N+ 1 179.073 0.17
180.0809 C13H10N+ 1 180.0808 0.53
193.0889 C14H11N+ 1 193.0886 1.68
194.0966 C14H12N+ 1 194.0964 0.91
195.1044 C14H13N+ 1 195.1043 0.54
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
152.0621 20564.3 8
153.07 58889.2 25
167.0733 3708 1
178.0781 14342.4 6
179.073 14753.5 6
180.0809 1139087 494
193.0889 28799 12
194.0966 2301218.8 999
195.1044 444416.4 192
//
