ACCESSION: MSBNK-LCSB-LU091004
RECORD_TITLE: Leucomalachite green; LC-ESI-QFT; MS2; CE: 60; 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 8818
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8817
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 37546897
MS$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$SPLASH: splash10-000i-0191000000-ff500e57b56102615995
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.15
117.0572 C8H7N+ 1 117.0573 -0.7
118.0651 C8H8N+ 1 118.0651 -0.6
120.0808 C8H10N+ 1 120.0808 0.18
121.0886 C8H11N+ 1 121.0886 -0.29
132.0807 C9H10N+ 1 132.0808 -0.29
134.0964 C9H12N+ 1 134.0964 -0.36
165.0699 C13H9+ 1 165.0699 0.03
166.0779 C13H10+ 1 166.0777 1.06
167.0855 C13H11+ 1 167.0855 0.06
180.0808 C13H10N+ 1 180.0808 0.02
181.0882 C13H11N+ 1 181.0886 -2.24
193.0881 C14H11N+ 1 193.0886 -2.82
194.0965 C14H12N+ 1 194.0964 0.28
195.1043 C14H13N+ 1 195.1043 0.3
196.1121 C14H14N+ 1 196.1121 -0.06
208.1121 C15H14N+ 1 208.1121 0.16
209.12 C15H15N+ 1 209.1199 0.62
210.1277 C15H16N+ 1 210.1277 -0.08
223.1229 C15H15N2+ 1 223.123 -0.34
224.1306 C15H16N2+ 1 224.1308 -0.72
225.1386 C15H17N2+ 1 225.1386 -0.15
237.1389 C16H17N2+ 1 237.1386 1.12
238.1469 C16H18N2+ 1 238.1464 2.1
239.1542 C16H19N2+ 1 239.1543 -0.44
241.1013 C19H13+ 1 241.1012 0.34
244.1117 C18H14N+ 1 244.1121 -1.4
250.0745 C20H10+ 1 250.0777 -12.73
253.1707 C17H21N2+ 1 253.1699 3.2
256.112 C19H14N+ 1 256.1121 -0.43
257.1194 C19H15N+ 1 257.1199 -2.01
263.0818 C21H11+ 1 263.0855 -14.27
270.1275 C20H16N+ 1 270.1277 -0.71
271.1354 C20H17N+ 1 271.1356 -0.74
272.1433 C20H18N+ 1 272.1434 -0.21
276.0776 C21H10N+ 1 276.0808 -11.42
284.1437 C21H18N+ 1 284.1434 0.97
286.1591 C21H20N+ 1 286.159 0.36
287.0877 C23H11+ 1 287.0855 7.42
288.095 C23H12+ 1 288.0934 5.88
290.0932 C22H12N+ 1 290.0964 -10.95
291.1009 C22H13N+ 1 291.1043 -11.48
299.1546 C21H19N2+ 1 299.1543 1.21
300.1621 C21H20N2+ 1 300.1621 -0.05
301.1699 C21H21N2+ 1 301.1699 -0.19
314.1745 C22H22N2+ 1 314.1778 -10.45
315.1856 C22H23N2+ 1 315.1856 0.2
316.1938 C22H24N2+ 1 316.1934 1.42
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
91.0542 20065.9 2
117.0572 10711.5 1
118.0651 44251.2 4
120.0808 77557.1 7
121.0886 52465.4 5
132.0807 29839 3
134.0964 102453.5 10
165.0699 212034 21
166.0779 54279.5 5
167.0855 11651.3 1
180.0808 87494.6 8
181.0882 21068.3 2
193.0881 21175.1 2
194.0965 744241.2 76
195.1043 258893.7 26
196.1121 260076.9 26
208.1121 529831 54
209.12 269904.8 27
210.1277 592312.5 60
223.1229 182091.7 18
224.1306 141876.9 14
225.1386 11070.2 1
237.1389 71617.5 7
238.1469 77933.5 7
239.1542 9774223 999
241.1013 12376.8 1
244.1117 10051.7 1
250.0745 19550.4 1
253.1707 16445.7 1
256.112 19875.7 2
257.1194 26501.6 2
263.0818 12132.5 1
270.1275 39529.7 4
271.1354 24495.7 2
272.1433 640110.9 65
276.0776 29823.4 3
284.1437 15047.6 1
286.1591 343457.9 35
287.0877 16064.6 1
288.095 54213 5
290.0932 24870.2 2
291.1009 277042.8 28
299.1546 12869 1
300.1621 34590.1 3
301.1699 97210.7 9
314.1745 12212.1 1
315.1856 1790198.2 182
316.1938 76027.6 7
//
