ACCESSION: MSBNK-Athens_Univ-AU256706
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; CE: Ramp 20.9-31.3 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2567
CH$NAME: Metalaxyl
CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1470582
CH$SMILES: COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
CH$LINK: CAS
70630-17-0
CH$LINK: CHEBI
82790
CH$LINK: KEGG
C10947
CH$LINK: PUBCHEM
CID:42586
CH$LINK: INCHIKEY
ZQEIXNIJLIKNTD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
38839
CH$LINK: COMPTOX
DTXSID6024175
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.9-31.3 eV
AC$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 8.277 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$FOCUSED_ION: BASE_PEAK 280.1549
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-01vo-0920000000-e59791d48498789bcc8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
45.0339 C2H5O+ 1 45.0335 9.28
105.0705 C8H9+ 1 105.0699 5.9
121.0887 C8H11N+ 2 121.0886 0.82
130.0644 C9H8N+ 2 130.0651 -5.89
131.0725 C9H9N+ 2 131.073 -3.68
132.0799 C9H10N+ 2 132.0808 -6.78
133.0881 C9H11N+ 2 133.0886 -3.51
134.0957 C9H12N+ 2 134.0964 -5.33
135.1004 C8[13]CH12N+ 1 135.1003 0.42
144.0795 C10H10N+ 2 144.0808 -9.07
145.0875 C10H11N+ 2 145.0886 -7.51
146.095 C10H12N+ 2 146.0964 -9.66
147.0994 C9[13]CH12N+ 1 147.1003 -5.98
148.1113 C10H14N+ 2 148.1121 -4.95
149.1147 C9[13]CH14N+ 1 149.116 -8.64
150.09 C9H12NO+ 2 150.0913 -8.61
160.1112 C8H16O3+ 2 160.1094 11.38
161.1144 C7[13]CH16O3+ 1 161.1133 6.82
162.1264 C11H16N+ 2 162.1277 -8.04
163.13 C10[13]CH16N+ 1 163.1316 -9.78
165.1137 C10H15NO+ 2 165.1148 -6.48
188.1056 C9H16O4+ 2 188.1043 6.7
192.1376 C12H18NO+ 2 192.1383 -3.73
193.1409 C11[13]CH18NO+ 1 193.1422 -6.92
194.143 C10[13]C2H18NO+ 1 194.1455 -13.28
220.1328 C13H18NO2+ 1 220.1332 -1.99
221.1361 C12[13]CH18NO2+ 1 221.1371 -4.7
222.1382 C11[13]C2H18NO2+ 1 222.1405 -10.14
248.1275 C14H18NO3+ 1 248.1281 -2.4
280.153 C15H22NO4+ 1 280.1543 -4.84
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
45.0339 28416 36
105.0705 3924 5
121.0887 4940 6
130.0644 4724 6
131.0725 4144 5
132.0799 18764 24
133.0881 35320 45
134.0957 56516 72
135.1004 6176 7
144.0795 5340 6
145.0875 31452 40
146.095 39224 50
147.0994 4268 5
148.1113 111564 143
149.1147 12116 15
150.09 4980 6
160.1112 522820 673
161.1144 52048 67
162.1264 86652 111
163.13 10656 13
165.1137 26100 33
188.1056 6996 9
192.1376 775056 999
193.1409 89332 115
194.143 6180 7
220.1328 514716 663
221.1361 65452 84
222.1382 4792 6
248.1275 27304 35
280.153 4944 6
//
