ACCESSION: MSBNK-Athens_Univ-AU322503
RECORD_TITLE: Alachlor; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3225
CH$NAME: Alachlor
CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H20ClNO2
CH$EXACT_MASS: 269.1182566
CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS
15972-60-8
CH$LINK: CHEBI
2533
CH$LINK: KEGG
C10928
CH$LINK: PUBCHEM
CID:2078
CH$LINK: INCHIKEY
XCSGPAVHZFQHGE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1994
CH$LINK: COMPTOX
DTXSID1022265
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.2 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$FOCUSED_ION: BASE_PEAK 238.0992
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-03di-0900000000-5c144b05f6018cf50939
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0541 C9H7+ 2 115.0542 -1.1
117.0569 C8H7N+ 2 117.0573 -3.16
118.0644 C8H8N+ 2 118.0651 -5.75
130.065 C9H8N+ 2 130.0651 -0.89
131.0714 C3H14ClNO2+ 2 131.0708 4.85
133.0857 C3H16ClNO2+ 2 133.0864 -5.08
134.0953 C3H17ClNO2+ 2 134.0942 8.08
144.08 C10H10N+ 2 144.0808 -5.37
145.0889 C10H11N+ 2 145.0886 2.24
147.1034 C10H13N+ 2 147.1043 -5.78
148.1071 C9[13]CH13N+ 1 148.1082 -6.9
149.0978 C7H16ClN+ 2 149.0966 8.27
156.0813 C11H10N+ 2 156.0808 3.25
158.095 C5H17ClNO2+ 2 158.0942 4.69
160.074 C10H10NO+ 1 160.0757 -10.52
160.1113 C11H14N+ 2 160.1121 -4.88
161.1188 C5H20ClNO2+ 2 161.1177 6.76
162.1271 C11H16N+ 2 162.1277 -3.65
163.111 C11H15O+ 2 163.1117 -4.62
163.1301 C6H17N3O2+ 2 163.1315 -8.76
164.1134 C6H16N2O3+ 1 164.1155 -12.81
170.0961 C12H12N+ 2 170.0964 -1.79
171.1023 C6H18ClNO2+ 2 171.1021 1.23
173.0822 C11H11NO+ 1 173.0835 -7.49
174.0913 C11H12NO+ 1 174.0913 -0.19
174.1259 C6H21ClNO2+ 2 174.1255 1.88
185.1174 C7H20ClNO2+ 2 185.1177 -1.63
188.1067 C12H14NO+ 1 188.107 -1.36
206.071 C12H13ClN+ 1 206.0731 -10.09
210.0679 C11H13ClNO+ 2 210.068 -0.44
220.0877 C13H15ClN+ 1 220.0888 -4.78
222.0876 C10H12N3O3+ 3 222.0873 1.12
238.0987 C13H17ClNO+ 1 238.0993 -2.52
239.1022 C12[13]CH17ClNO+ 1 239.1026 -1.67
240.0954 C13H17[37]ClNO+ 1 240.0967 -5.41
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
115.0541 396 8
117.0569 492 11
118.0644 920 20
130.065 568 12
131.0714 1420 31
133.0857 1156 25
134.0953 2320 52
144.08 968 21
145.0889 436 9
147.1034 22216 498
148.1071 2820 63
149.0978 324 7
156.0813 308 6
158.095 464 10
160.074 516 11
160.1113 1036 23
161.1188 1564 35
162.1271 44528 999
163.111 2476 55
163.1301 5548 124
164.1134 356 7
170.0961 712 15
171.1023 404 9
173.0822 816 18
174.0913 1116 25
174.1259 564 12
185.1174 476 10
188.1067 416 9
206.071 676 15
210.0679 312 6
220.0877 1124 25
222.0876 528 11
238.0987 2812 63
239.1022 528 11
240.0954 1328 29
//
