ACCESSION: MSBNK-Athens_Univ-AU254504
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2545
CH$NAME: Metolachlor OA
CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1470582
CH$SMILES: CCC1=C(N(C(C)COC)C(=O)C(O)=O)C(C)=CC=C1
CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
CH$LINK: CAS
152019-73-3
CH$LINK: CHEBI
83652
CH$LINK: PUBCHEM
CID:15842092
CH$LINK: INCHIKEY
LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21170688
CH$LINK: COMPTOX
DTXSID6037568
AC$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 40 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$CHROMATOGRAPHY: RETENTION_TIME 7.772 min
AC$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 280.1531
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$SPLASH: splash10-001j-0900000000-86b5dab17d26a27dbe34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0532 C9H7+ 1 115.0542 -8.74
117.0569 C8H7N+ 2 117.0573 -3.09
117.0694 C9H9+ 1 117.0699 -3.76
118.0638 C8H8N+ 2 118.0651 -11.3
119.071 C5H11O3+ 2 119.0703 6.46
119.084 C9H11+ 1 119.0855 -13.05
120.0819 C8H10N+ 1 120.0808 9.24
128.0597 C10H8+ 1 128.0621 -18.14
129.0683 C10H9+ 1 129.0699 -12.4
130.0641 C9H8N+ 2 130.0651 -7.8
131.0717 C9H9N+ 2 131.073 -9.34
132.0788 C6H12O3+ 2 132.0781 5.35
133.0865 C6H13O3+ 2 133.0859 3.99
134.0942 C6H14O3+ 2 134.0937 3.53
142.0649 C10H8N+ 2 142.0651 -1.8
144.0789 C7H12O3+ 2 144.0781 5.61
145.0852 C7H13O3+ 2 145.0859 -5.29
146.0947 C10H12N+ 2 146.0964 -11.73
147.0986 C9[13]CH12N+ 1 147.1003 -11.85
148.1105 C10H14N+ 2 148.1121 -10.51
149.0216 C8H5O3+ 1 149.0233 -11.79
149.1135 C9[13]CH14N+ 1 149.116 -16.62
155.0594 C7H9NO3+ 1 155.0577 10.79
158.0968 C11H12N+ 2 158.0964 2.12
159.1006 C8H15O3+ 2 159.1016 -6.35
160.0743 C7H12O4+ 2 160.073 8.24
160.1113 C11H14N+ 2 160.1121 -4.72
161.1148 C10[13]CH14N+ 1 161.116 -7.58
162.0907 C10H12NO+ 2 162.0913 -4.15
174.089 C8H14O4+ 2 174.0887 1.98
174.1254 C9H18O3+ 2 174.125 1.8
176.1417 C12H18N+ 2 176.1434 -9.4
177.1435 C11[13]CH18N+ 1 177.1473 -21.56
202.1209 C10H18O4+ 2 202.12 4.63
219.0555 C11H9NO4+ 1 219.0526 13.31
248.1257 C14H18NO3+ 1 248.1281 -9.69
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
115.0532 640 104
117.0569 552 90
117.0694 676 110
118.0638 1280 209
119.071 752 122
119.084 484 79
120.0819 456 74
128.0597 460 75
129.0683 332 54
130.0641 2928 478
131.0717 6108 999
132.0788 2472 404
133.0865 1776 290
134.0942 3480 569
142.0649 436 71
144.0789 3812 623
145.0852 1484 242
146.0947 4696 768
147.0986 836 136
148.1105 3100 507
149.0216 596 97
149.1135 404 66
155.0594 300 49
158.0968 448 73
159.1006 684 111
160.0743 416 68
160.1113 1936 316
161.1148 312 51
162.0907 1324 216
174.089 352 57
174.1254 484 79
176.1417 1256 205
177.1435 336 54
202.1209 520 85
219.0555 332 54
248.1257 740 121
//
