ACCESSION: MSBNK-Athens_Univ-AU205905
RECORD_TITLE: Metolachlor-Morpholinone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.04
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 2059
CH$NAME: Metolachlor-Morpholinone
CH$NAME: 4-(2-ethyl-6-methylphenyl)-5-methylmorpholin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H19NO2
CH$EXACT_MASS: 233.1415788
CH$SMILES: CCC1=CC=CC(C)=C1N1C(C)COCC1=O
CH$IUPAC: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
CH$LINK: CAS
120375-14-6
CH$LINK: CHEBI
83509
CH$LINK: PUBCHEM
CID:179957
CH$LINK: INCHIKEY
DVBDYPDVNRJKNJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
156619
CH$LINK: COMPTOX
DTXSID30891443
AC$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 50 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$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$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 234.1487
MS$FOCUSED_ION: PRECURSOR_M/Z 234.1489
MS$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: splash10-00ea-0900000000-f0df2d96cfb261fb638b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0497 C8H6N+ 1 116.0495 1.93
116.059 C4H8N2O2+ 1 116.058 8.33
117.0686 C9H9+ 1 117.0699 -10.99
119.0487 C8H7O+ 1 119.0491 -3.67
119.0836 C9H11+ 1 119.0855 -16.01
120.08 C8H10N+ 1 120.0808 -6.3
121.0642 C8H9O+ 1 121.0648 -4.9
121.0832 C3H11N3O2+ 1 121.0846 -11.26
127.0536 C10H7+ 1 127.0542 -5.07
128.0487 C9H6N+ 1 128.0495 -5.76
128.0611 C10H8+ 1 128.0621 -7.63
129.056 C9H7N+ 1 129.0573 -9.73
129.0688 C10H9+ 1 129.0699 -8.46
132.0437 C8H6NO+ 1 132.0444 -5.56
133.0514 C8H7NO+ 1 133.0522 -6.25
134.056 C3H8N3O3+ 1 134.056 -0.17
135.1016 C9H13N+ 1 135.1043 -19.89
141.0558 C10H7N+ 1 141.0573 -10.76
141.0691 C11H9+ 1 141.0699 -5.26
142.064 C10H8N+ 1 142.0651 -8.16
143.0718 C10H9N+ 1 143.073 -8.08
146.0951 C10H12N+ 1 146.0964 -9.1
147.0996 C5H13N3O2+ 2 147.1002 -4.54
148.0741 C9H10NO+ 1 148.0757 -10.97
148.1111 C10H14N+ 1 148.1121 -6.28
149.0778 C4H11N3O3+ 1 149.0795 -11.15
149.1142 C5H15N3O2+ 1 149.1159 -11.51
155.0585 C7H9NO3+ 2 155.0577 5.39
156.0792 C11H10N+ 1 156.0808 -10.31
157.0877 C11H11N+ 1 157.0886 -6.05
158.0953 C11H12N+ 1 158.0964 -7.41
159.1015 C11H13N+ 1 159.1043 -17.12
160.0747 C10H10NO+ 1 160.0757 -6.35
160.1108 C11H14N+ 1 160.1121 -7.97
161.081 C10H11NO+ 1 161.0835 -15.72
161.1159 C6H15N3O2+ 2 161.1159 -0.03
162.0903 C10H12NO+ 1 162.0913 -6.22
162.1258 C11H16N+ 1 162.1277 -11.91
163.0949 C5H13N3O3+ 1 163.0951 -1.33
170.096 C12H12N+ 1 170.0964 -2.49
172.1103 C12H14N+ 1 172.1121 -10.04
174.1272 C12H16N+ 1 174.1277 -3.16
176.1064 C11H14NO+ 1 176.107 -3.24
206.1182 C12H16NO2+ 1 206.1176 3.17
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
116.0497 2180 38
116.059 2476 43
117.0686 6056 105
119.0487 2256 39
119.0836 5308 92
120.08 57184 999
121.0642 1484 25
121.0832 5676 99
127.0536 724 12
128.0487 2132 37
128.0611 3800 66
129.056 824 14
129.0688 2972 51
132.0437 5812 101
133.0514 38032 664
134.056 4712 82
135.1016 2572 44
141.0558 596 10
141.0691 492 8
142.064 2588 45
143.0718 7172 125
146.0951 20228 353
147.0996 2684 46
148.0741 5100 89
148.1111 11376 198
149.0778 504 8
149.1142 1348 23
155.0585 772 13
156.0792 1556 27
157.0877 1900 33
158.0953 6640 116
159.1015 1712 29
160.0747 3240 56
160.1108 11576 202
161.081 880 15
161.1159 1308 22
162.0903 3144 54
162.1258 608 10
163.0949 460 8
170.096 720 12
172.1103 1900 33
174.1272 712 12
176.1064 516 9
206.1182 496 8
//
