ACCESSION: MSBNK-LCSB-LU091005
RECORD_TITLE: Leucomalachite green; LC-ESI-QFT; MS2; CE: 75; 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 8808
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8807
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 32927457.65625
MS$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$SPLASH: splash10-000i-0290000000-49de76fe5895a9506580
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0493 C4H6N+ 1 68.0495 -2.05
79.054 C6H7+ 1 79.0542 -2.72
91.0542 C7H7+ 1 91.0542 -0.23
103.0543 C8H7+ 1 103.0542 0.59
115.0542 C9H7+ 1 115.0542 -0.01
117.0573 C8H7N+ 1 117.0573 -0.18
118.065 C8H8N+ 1 118.0651 -0.79
120.0807 C8H10N+ 1 120.0808 -0.27
121.0886 C8H11N+ 1 121.0886 -0.1
132.0808 C9H10N+ 1 132.0808 0.4
134.0964 C9H12N+ 1 134.0964 -0.47
141.0697 C11H9+ 1 141.0699 -0.99
152.0387 C10H4N2+ 1 152.0369 11.85
152.062 C12H8+ 1 152.0621 -0.33
153.0698 C12H9+ 1 153.0699 -0.41
165.0699 C13H9+ 1 165.0699 -0.16
166.0779 C13H10+ 1 166.0777 0.97
167.0729 C12H9N+ 1 167.073 -0.47
167.0855 C13H11+ 1 167.0855 -0.12
170.0963 C12H12N+ 1 170.0964 -0.76
178.0774 C14H10+ 1 178.0777 -1.49
179.0729 C13H9N+ 1 179.073 -0.51
179.0852 C14H11+ 1 179.0855 -1.55
180.0807 C13H10N+ 1 180.0808 -0.32
181.0885 C13H11N+ 1 181.0886 -0.47
182.0962 C13H12N+ 1 182.0964 -1.46
183.1041 C13H13N+ 1 183.1043 -0.76
191.0854 C15H11+ 1 191.0855 -0.68
192.0805 C14H10N+ 1 192.0808 -1.43
193.0886 C14H11N+ 1 193.0886 0.18
194.0964 C14H12N+ 1 194.0964 0.05
195.1042 C14H13N+ 1 195.1043 -0.01
196.112 C14H14N+ 1 196.1121 -0.14
197.1199 C14H15N+ 1 197.1199 0.04
202.0775 C16H10+ 1 202.0777 -1.15
207.0915 C14H11N2+ 1 207.0917 -1.04
207.104 C15H13N+ 1 207.1043 -1.27
208.112 C15H14N+ 1 208.1121 -0.28
209.1072 C14H13N2+ 1 209.1073 -0.83
209.1195 C15H15N+ 1 209.1199 -1.71
210.1277 C15H16N+ 1 210.1277 -0.23
215.0857 C17H11+ 1 215.0855 0.96
217.1012 C17H13+ 1 217.1012 0.09
221.1069 C15H13N2+ 1 221.1073 -1.85
222.1154 C15H14N2+ 1 222.1151 0.93
223.1229 C15H15N2+ 1 223.123 -0.21
224.1307 C15H16N2+ 1 224.1308 -0.38
228.0932 C18H12+ 1 228.0934 -0.51
237.1389 C16H17N2+ 1 237.1386 1.24
238.1463 C16H18N2+ 1 238.1464 -0.72
239.1541 C16H19N2+ 1 239.1543 -0.63
241.1011 C19H13+ 1 241.1012 -0.49
242.1085 C19H14+ 1 242.109 -2.16
244.1128 C18H14N+ 1 244.1121 3.04
250.0741 C20H10+ 1 250.0777 -14.37
253.17 C17H21N2+ 1 253.1699 0.42
254.0967 C19H12N+ 1 254.0964 1.14
255.1041 C19H13N+ 1 255.1043 -0.69
256.1117 C19H14N+ 1 256.1121 -1.62
257.1197 C19H15N+ 1 257.1199 -0.94
258.1279 C19H16N+ 1 258.1277 0.68
263.0818 C21H11+ 1 263.0855 -14.16
270.1277 C20H16N+ 1 270.1277 -0.25
271.1358 C20H17N+ 1 271.1356 0.95
272.1433 C20H18N+ 1 272.1434 -0.33
275.0692 C21H9N+ 1 275.073 -13.53
276.0771 C21H10N+ 1 276.0808 -13.41
284.1432 C21H18N+ 1 284.1434 -0.54
285.1367 C20H17N2+ 1 285.1386 -6.77
286.1596 C21H20N+ 1 286.159 2.17
287.0876 C23H11+ 1 287.0855 7.1
288.0951 C23H12+ 1 288.0934 5.98
289.0859 C22H11N+ 1 289.0886 -9.27
290.0927 C22H12N+ 1 290.0964 -12.95
291.1014 C22H13N+ 1 291.1043 -9.8
299.1544 C21H19N2+ 1 299.1543 0.29
300.1621 C21H20N2+ 1 300.1621 -0.15
301.1707 C21H21N2+ 1 301.1699 2.65
314.175 C22H22N2+ 1 314.1778 -8.7
315.1858 C22H23N2+ 1 315.1856 0.78
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
68.0493 7187 1
79.054 12973.3 1
91.0542 66353.5 9
103.0543 17980.4 2
115.0542 35295.6 4
117.0573 18636.9 2
118.065 46764.4 6
120.0807 108092.2 15
121.0886 27107.7 3
132.0808 23688 3
134.0964 100076.8 14
141.0697 11817.4 1
152.0387 13985.3 1
152.062 25505.9 3
153.0698 41975.9 5
165.0699 462773.6 65
166.0779 140857.3 19
167.0729 7182.9 1
167.0855 68918.3 9
170.0963 13507.9 1
178.0774 11549.9 1
179.0729 20475.8 2
179.0852 12346.9 1
180.0807 218372 30
181.0885 107546.1 15
182.0962 16170.5 2
183.1041 11632.3 1
191.0854 8955.4 1
192.0805 12958.8 1
193.0886 125675 17
194.0964 1329991.4 186
195.1042 355984.9 50
196.112 315378.5 44
197.1199 41725.6 5
202.0775 9516.8 1
207.0915 7772 1
207.104 16319.9 2
208.112 780819.1 109
209.1072 109173.6 15
209.1195 118840.5 16
210.1277 468790.9 65
215.0857 17875.4 2
217.1012 7223 1
221.1069 8280.4 1
222.1154 40294 5
223.1229 1081003.2 151
224.1307 1066837.5 149
228.0932 11091.2 1
237.1389 161566.7 22
238.1463 45584.8 6
239.1541 7109824 999
241.1011 45414.9 6
242.1085 14599.5 2
244.1128 16588.7 2
250.0741 15504.4 2
253.17 7827.4 1
254.0967 8274.1 1
255.1041 10102.6 1
256.1117 73653.4 10
257.1197 51796 7
258.1279 11220.2 1
263.0818 8181.6 1
270.1277 95241.4 13
271.1358 53576.2 7
272.1433 210558.5 29
275.0692 21035.4 2
276.0771 22759.7 3
284.1432 33271.1 4
285.1367 27682.8 3
286.1596 119032.3 16
287.0876 25024.2 3
288.0951 52224.1 7
289.0859 12077.3 1
290.0927 27924.7 3
291.1014 52235.2 7
299.1544 173441 24
300.1621 121711.4 17
301.1707 15215.5 2
314.175 20721.6 2
315.1858 855621.8 120
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