ACCESSION: MSBNK-LCSB-LU091003
RECORD_TITLE: Leucomalachite green; 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 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 8854
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8853
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 33805708.875
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$SPLASH: splash10-000i-0093000000-92d1535ecad7cb304d5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0651 C8H8N+ 1 118.0651 -0.53
  120.0808 C8H10N+ 1 120.0808 0.18
  121.0885 C8H11N+ 1 121.0886 -0.86
  134.0963 C9H12N+ 1 134.0964 -0.81
  165.0697 C13H9+ 1 165.0699 -0.8
  180.0805 C13H10N+ 1 180.0808 -1.76
  194.0964 C14H12N+ 1 194.0964 -0.19
  195.1042 C14H13N+ 1 195.1043 -0.25
  196.112 C14H14N+ 1 196.1121 -0.45
  208.112 C15H14N+ 1 208.1121 -0.5
  209.1198 C15H15N+ 1 209.1199 -0.33
  210.1276 C15H16N+ 1 210.1277 -0.59
  223.1224 C15H15N2+ 1 223.123 -2.6
  224.1296 C15H16N2+ 1 224.1308 -5.56
  225.1393 C15H17N2+ 1 225.1386 2.97
  237.1389 C16H17N2+ 1 237.1386 0.99
  238.1466 C16H18N2+ 1 238.1464 0.56
  239.1541 C16H19N2+ 1 239.1543 -0.82
  253.1706 C17H21N2+ 1 253.1699 2.53
  270.1271 C20H16N+ 1 270.1277 -2.29
  271.1357 C20H17N+ 1 271.1356 0.5
  272.1432 C20H18N+ 1 272.1434 -0.55
  285.1504 C21H19N+ 1 285.1512 -2.71
  286.1589 C21H20N+ 1 286.159 -0.28
  291.1008 C22H13N+ 1 291.1043 -11.79
  301.1699 C21H21N2+ 1 301.1699 -0.19
  315.1855 C22H23N2+ 1 315.1856 -0.19
  316.1933 C22H24N2+ 1 316.1934 -0.41
  331.2169 C23H27N2+ 1 331.2169 0.21
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  118.0651 10582.2 1
  120.0808 44661.5 5
  121.0885 65254.8 8
  134.0963 87470.5 11
  165.0697 33913.5 4
  180.0805 14906.8 1
  194.0964 155778.9 20
  195.1042 455692.7 59
  196.112 163931 21
  208.112 106919.9 13
  209.1198 580509.4 75
  210.1276 406016.6 52
  223.1224 40082.3 5
  224.1296 20030.2 2
  225.1393 13174.2 1
  237.1389 13314.2 1
  238.1466 136450.9 17
  239.1541 7685655 999
  253.1706 23491.2 3
  270.1271 16186.2 2
  271.1357 17992.8 2
  272.1432 742234.2 96
  285.1504 17638.4 2
  286.1589 395002.4 51
  291.1008 119949.3 15
  301.1699 133596.6 17
  315.1855 1608224.8 209
  316.1933 1867774.1 242
  331.2169 619635 80
//