ACCESSION: MSBNK-LCSB-LU091006
RECORD_TITLE: Leucomalachite green; 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 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 8772
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8771
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.907 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 31431813.875
MS$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$SPLASH: splash10-00dr-0590000000-7df2a53462d03b3160d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.86
56.0495 C3H6N+ 1 56.0495 -0.24
58.0651 C3H8N+ 1 58.0651 -0.51
68.0494 C4H6N+ 1 68.0495 -0.92
79.0542 C6H7+ 1 79.0542 -0.79
82.065 C5H8N+ 1 82.0651 -1.29
91.0542 C7H7+ 1 91.0542 -0.23
102.0464 C8H6+ 1 102.0464 -0.12
103.0542 C8H7+ 1 103.0542 -0.67
104.0494 C7H6N+ 1 104.0495 -0.31
106.0651 C7H8N+ 1 106.0651 -0.02
107.073 C7H9N+ 1 107.073 0.88
108.0808 C7H10N+ 1 108.0808 0.41
115.0542 C9H7+ 1 115.0542 -0.28
116.0497 C8H6N+ 1 116.0495 2.35
116.062 C9H8+ 1 116.0621 -0.57
117.0573 C8H7N+ 1 117.0573 -0.12
118.0651 C8H8N+ 1 118.0651 -0.6
120.0808 C8H10N+ 1 120.0808 -0.08
121.0887 C8H11N+ 1 121.0886 1.22
128.0621 C10H8+ 1 128.0621 0.07
130.0652 C9H8N+ 1 130.0651 0.95
131.0731 C9H9N+ 1 131.073 1.32
132.0806 C9H10N+ 1 132.0808 -0.98
134.0964 C9H12N+ 1 134.0964 -0.47
139.0545 C11H7+ 1 139.0542 2.14
141.0698 C11H9+ 1 141.0699 -0.78
143.0729 C10H9N+ 1 143.073 -0.39
144.0809 C10H10N+ 1 144.0808 1.01
152.0387 C10H4N2+ 1 152.0369 12.05
152.062 C12H8+ 1 152.0621 -0.43
153.0699 C12H9+ 1 153.0699 -0.11
154.0776 C12H10+ 1 154.0777 -0.68
155.0851 C12H11+ 1 155.0855 -3.02
156.0804 C11H10N+ 1 156.0808 -2.27
165.0699 C13H9+ 1 165.0699 -0.06
166.0778 C13H10+ 1 166.0777 0.78
167.073 C12H9N+ 1 167.073 0.17
167.0854 C13H11+ 1 167.0855 -0.48
168.0806 C12H10N+ 1 168.0808 -0.9
170.0963 C12H12N+ 1 170.0964 -0.58
171.104 C12H13N+ 1 171.1043 -1.63
178.0779 C14H10+ 1 178.0777 1.08
179.073 C13H9N+ 1 179.073 0
179.0862 C14H11+ 1 179.0855 3.73
180.0807 C13H10N+ 1 180.0808 -0.24
181.0885 C13H11N+ 1 181.0886 -0.39
182.0964 C13H12N+ 1 182.0964 -0.03
183.104 C13H13N+ 1 183.1043 -1.18
184.1118 C13H14N+ 1 184.1121 -1.65
191.0852 C15H11+ 1 191.0855 -1.56
192.0807 C14H10N+ 1 192.0808 -0.56
193.0887 C14H11N+ 1 193.0886 0.65
194.0964 C14H12N+ 1 194.0964 0.05
195.1042 C14H13N+ 1 195.1043 -0.01
196.112 C14H14N+ 1 196.1121 -0.3
197.1198 C14H15N+ 1 197.1199 -0.27
198.1279 C14H16N+ 1 198.1277 0.98
202.078 C16H10+ 1 202.0777 1.5
206.0959 C15H12N+ 1 206.0964 -2.41
207.0916 C14H11N2+ 1 207.0917 -0.45
207.104 C15H13N+ 1 207.1043 -1.05
208.1119 C15H14N+ 1 208.1121 -0.8
209.1073 C14H13N2+ 1 209.1073 -0.24
209.1193 C15H15N+ 1 209.1199 -2.74
210.1278 C15H16N+ 1 210.1277 0.14
215.0855 C17H11+ 1 215.0855 0.03
217.1007 C17H13+ 1 217.1012 -2.37
220.112 C16H14N+ 1 220.1121 -0.3
221.1072 C15H13N2+ 1 221.1073 -0.4
222.1152 C15H14N2+ 1 222.1151 0.38
223.1229 C15H15N2+ 1 223.123 -0.27
224.1307 C15H16N2+ 1 224.1308 -0.52
226.0786 C18H10+ 1 226.0777 3.89
228.093 C18H12+ 1 228.0934 -1.51
229.1009 C18H13+ 1 229.1012 -1.21
230.0961 C17H12N+ 1 230.0964 -1.3
231.103 C17H13N+ 1 231.1043 -5.36
237.1387 C16H17N2+ 1 237.1386 0.28
238.1449 C16H18N2+ 1 238.1464 -6.43
239.1542 C16H19N2+ 1 239.1543 -0.5
241.0863 C18H11N+ 1 241.0886 -9.34
241.101 C19H13+ 1 241.1012 -0.8
242.0932 C18H12N+ 1 242.0964 -13.37
242.1087 C19H14+ 1 242.109 -1.34
244.1123 C18H14N+ 1 244.1121 0.79
245.1186 C18H15N+ 1 245.1199 -5.11
246.1264 C18H16N+ 1 246.1277 -5.5
250.0741 C20H10+ 1 250.0777 -14.25
252.0693 C18H8N2+ 1 252.0682 4.39
254.0965 C19H12N+ 1 254.0964 0.24
255.1043 C19H13N+ 1 255.1043 0.21
256.112 C19H14N+ 1 256.1121 -0.43
257.1198 C19H15N+ 1 257.1199 -0.47
258.1279 C19H16N+ 1 258.1277 0.8
268.1118 C20H14N+ 1 268.1121 -1.21
269.1193 C20H15N+ 1 269.1199 -2.15
270.128 C20H16N+ 1 270.1277 0.88
271.1222 C19H15N2+ 1 271.123 -2.98
271.136 C20H17N+ 1 271.1356 1.74
272.1437 C20H18N+ 1 272.1434 1.24
275.0694 C21H9N+ 1 275.073 -13.09
276.0768 C21H10N+ 1 276.0808 -14.51
284.1455 C21H18N+ 1 284.1434 7.52
285.1373 C20H17N2+ 1 285.1386 -4.52
286.1586 C21H20N+ 1 286.159 -1.35
287.0874 C23H11+ 1 287.0855 6.47
288.0955 C23H12+ 1 288.0934 7.47
289.0853 C22H11N+ 1 289.0886 -11.48
290.0925 C22H12N+ 1 290.0964 -13.37
299.1543 C21H19N2+ 1 299.1543 -0.02
300.162 C21H20N2+ 1 300.1621 -0.46
313.1703 C22H21N2+ 1 313.1699 1.15
314.175 C22H22N2+ 1 314.1778 -8.8
315.1861 C22H23N2+ 1 315.1856 1.56
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
53.0385 15486.2 4
56.0495 6342.2 1
58.0651 8107.2 2
68.0494 13404.7 4
79.0542 30088.9 9
82.065 4958.8 1
91.0542 114066.9 35
102.0464 9134.6 2
103.0542 42069.9 13
104.0494 8184.9 2
106.0651 9617.9 2
107.073 6206.9 1
108.0808 3892.2 1
115.0542 69051 21
116.0497 7623.5 2
116.062 10375.8 3
117.0573 27459.4 8
118.0651 46690.1 14
120.0808 124301.3 38
121.0887 13927.5 4
128.0621 16495.3 5
130.0652 7577.1 2
131.0731 6651.6 2
132.0806 16688.7 5
134.0964 89563 27
139.0545 4099.4 1
141.0698 32569.5 10
143.0729 4248.5 1
144.0809 10931.2 3
152.0387 39340.9 12
152.062 156023 48
153.0699 171045.6 53
154.0776 22619.3 7
155.0851 15699.5 4
156.0804 8279.8 2
165.0699 950599.8 296
166.0778 284214.1 88
167.073 17897 5
167.0854 135294.1 42
168.0806 15847.1 4
170.0963 27009.5 8
171.104 4410.3 1
178.0779 24474 7
179.073 96493.9 30
179.0862 15752.9 4
180.0807 435783.4 135
181.0885 230527.5 71
182.0964 124499 38
183.104 24287.2 7
184.1118 13845.2 4
191.0852 15462.3 4
192.0807 56789.1 17
193.0887 284761.2 88
194.0964 1486972.9 463
195.1042 519491.5 161
196.112 512735.4 159
197.1198 284120 88
198.1279 4864.5 1
202.078 21331.9 6
206.0959 12364.6 3
207.0916 30321.6 9
207.104 34062.6 10
208.1119 591049 184
209.1073 328456.2 102
209.1193 109132.4 34
210.1278 210981.2 65
215.0855 37636.7 11
217.1007 6038.9 1
220.112 5875.2 1
221.1072 40824.5 12
222.1152 70896.2 22
223.1229 3204164 999
224.1307 1768111.5 551
226.0786 6742.1 2
228.093 30671.7 9
229.1009 32039.6 9
230.0961 17656.9 5
231.103 13191.9 4
237.1387 103322.6 32
238.1449 45029.4 14
239.1542 2621237.2 817
241.0863 11133.1 3
241.101 79550.2 24
242.0932 27077.6 8
242.1087 14747.4 4
244.1123 20863.8 6
245.1186 4851.2 1
246.1264 5808 1
250.0741 6205.2 1
252.0693 5383.4 1
254.0965 15850.6 4
255.1043 16720.3 5
256.112 125913.7 39
257.1198 42220.8 13
258.1279 26057.3 8
268.1118 11969.4 3
269.1193 10909.3 3
270.128 125662 39
271.1222 4568.6 1
271.136 42932.4 13
272.1437 61980.5 19
275.0694 28527.9 8
276.0768 6976.9 2
284.1455 22140.6 6
285.1373 29602.6 9
286.1586 11077.6 3
287.0874 13340.1 4
288.0955 11832.9 3
289.0853 11584.5 3
290.0925 5806.7 1
299.1543 331254.1 103
300.162 84707.3 26
313.1703 5194 1
314.175 6762.8 2
315.1861 141526.5 44
//
