ACCESSION: MSBNK-Athens_Univ-AU565706
RECORD_TITLE: Leucomalachite Green; LC-ESI-QTOF; MS2; CE: RAMP 22.2-33.3 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5657
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$EXACT_MASS: 330.2095988
CH$SMILES: CN(C)c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)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$LINK: CHEMSPIDER
60551
CH$LINK: COMPTOX
DTXSID7031531
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 22.2-33.3 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.580 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 331.2174
MS$FOCUSED_ION: PRECURSOR_M/Z 331.2169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-015i-0069000000-5d790512ed303d95ff36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0526 C7H7+ 1 91.0542 -17.73
120.0798 C8H10N+ 1 120.0808 -7.71
121.0876 C8H11N+ 1 121.0886 -8.32
134.0957 C9H12N+ 1 134.0964 -5.42
165.0686 C13H9+ 1 165.0699 -7.97
194.0953 C14H12N+ 1 194.0964 -5.98
195.1033 C14H13N+ 1 195.1043 -5.13
196.11 C14H14N+ 1 196.1121 -10.7
208.1109 C15H14N+ 1 208.1121 -5.85
209.119 C15H15N+ 1 209.1199 -4.19
210.1262 C15H16N+ 1 210.1277 -7.47
211.1294 C14[13]CH16N+ 1 211.1316 -10.34
223.1214 C15H15N2+ 1 223.123 -7.06
238.1457 C16H18N2+ 1 238.1464 -3.3
239.1543 C16H19N2+ 1 239.1543 0.19
240.157 C16H20N2+ 1 240.1621 -21.35
241.1597 C14[13]C2H19N2+ 1 241.1615 -7.75
253.1689 C17H21N2+ 1 253.1699 -3.99
272.1429 C20H18N+ 1 272.1434 -1.82
273.146 C19[13]CH18N+ 1 273.1473 -4.51
286.1584 C21H20N+ 1 286.159 -2.26
287.1619 C20[13]CH20N+ 1 287.1629 -3.54
301.1691 C21H21N2+ 1 301.1699 -2.77
315.1856 C22H23N2+ 1 315.1856 -0.08
316.1929 C22H24N2+ 1 316.1934 -1.48
317.1966 C21[13]CH24N2+ 1 317.1973 -2.2
318.199 C21[13]CH25N2+ 1 318.2051 -19.26
329.2009 C23H25N2+ 1 329.2012 -1.01
330.2029 C22[13]CH25N2+ 1 330.2051 -6.7
331.2171 C23H27N2+ 1 331.2169 0.82
333.2232 C21[13]C2H27N2+ 1 333.2241 -2.83
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
91.0526 5616 6
120.0798 8804 10
121.0876 10116 12
134.0957 13112 15
165.0686 7488 8
194.0953 24588 29
195.1033 77368 91
196.11 25176 29
208.1109 16772 19
209.119 91620 108
210.1262 74332 88
211.1294 7988 9
223.1214 7284 8
238.1457 21596 25
239.1543 841100 999
240.157 247812 294
241.1597 12872 15
253.1689 5108 6
272.1429 106236 126
273.146 21448 25
286.1584 52448 62
287.1619 11464 13
301.1691 16292 19
315.1856 293276 348
316.1929 727520 864
317.1966 159416 189
318.199 12468 14
329.2009 19308 22
330.2029 5100 6
331.2171 804076 955
333.2232 29116 34
//
