ACCESSION: MSBNK-LCSB-LU091002
RECORD_TITLE: Leucomalachite green; LC-ESI-QFT; MS2; CE: 30; 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 910
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 8860
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8858
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Leucomalachite green
CH$NAME: 4-[[4-(dimethylamino)phenyl]-phenylmethyl]-N,N-dimethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₂₆N₂
CH$EXACT_MASS: 330.2096
CH$SMILES: CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=C(C=C1)N(C)C
CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3
CH$LINK: CAS 129-73-7
CH$LINK: PUBCHEM CID:67215
CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60551

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.907 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 331.2169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34177809.25
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$SPLASH: splash10-001i-0019000000-d70174fd457d7ae75896
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0886 C8H11N+ 1 121.0886 0.09
  134.0963 C9H12N+ 1 134.0964 -1.15
  195.1042 C14H13N+ 1 195.1043 -0.32
  196.112 C14H14N+ 1 196.1121 -0.61
  209.1199 C15H15N+ 1 209.1199 -0.11
  210.1276 C15H16N+ 1 210.1277 -0.52
  238.1461 C16H18N2+ 1 238.1464 -1.56
  239.1542 C16H19N2+ 1 239.1543 -0.44
  253.17 C17H21N2+ 1 253.1699 0.36
  272.1433 C20H18N+ 1 272.1434 -0.33
  286.1588 C21H20N+ 1 286.159 -0.92
  301.1704 C21H21N2+ 1 301.1699 1.53
  315.1856 C22H23N2+ 1 315.1856 0.1
  316.1934 C22H24N2+ 1 316.1934 -0.03
  330.2071 C23H26N2+ 1 330.2091 -6.04
  331.216 C23H27N2+ 1 331.2169 -2.55
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  121.0886 17094.1 1
  134.0963 15041.5 1
  195.1042 80261.7 8
  196.112 35315.9 3
  209.1199 105315.8 11
  210.1276 80998.2 8
  238.1461 28366.7 2
  239.1542 1335383.2 140
  253.17 16396.8 1
  272.1433 141429.4 14
  286.1588 72517.1 7
  301.1704 24826.1 2
  315.1856 306433.2 32
  316.1934 3940750.5 413
  330.2071 18244 1
  331.216 9517558 999
//