ACCESSION: MSBNK-Eawag-EA026513
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 265
CH$NAME: Metolachlor OXA
CH$NAME: 2-(2-ethyl-N-(2-methoxy-1-methyl-ethyl)-6-methyl-anilino)-2-keto-acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1471
CH$SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
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$LINK: PUBCHEM
CID:15842092
CH$LINK: INCHIKEY
LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21170688
CH$LINK: COMPTOX
DTXSID6037568
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.1539
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001l-1900000000-fbc44a5487b034078136
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 -0.43
77.0386 C6H5+ 1 77.0386 0.3
79.0541 C6H7+ 1 79.0542 -1.22
91.0541 C7H7+ 1 91.0542 -0.95
92.0621 C7H8+ 1 92.0621 0.2
93.0572 C6H7N+ 1 93.0573 -0.54
93.0698 C7H9+ 1 93.0699 -1.25
103.0542 C8H7+ 1 103.0542 -0.16
104.062 C8H8+ 1 104.0621 -0.21
105.0447 C6H5N2+ 1 105.0447 0.15
105.0698 C8H9+ 1 105.0699 -0.35
106.0651 C7H8N+ 1 106.0651 -0.62
107.073 C7H9N+ 1 107.073 0.27
107.0856 C8H11+ 1 107.0855 0.78
108.0806 C7H10N+ 1 108.0808 -1.35
109.0648 C7H9O+ 1 109.0648 0.17
115.0542 C9H7+ 1 115.0542 -0.14
116.0497 C8H6N+ 1 116.0495 1.93
116.0619 C9H8+ 1 116.0621 -0.88
117.0573 C8H7N+ 1 117.0573 -0.01
117.0698 C9H9+ 1 117.0699 -0.48
118.0651 C8H8N+ 1 118.0651 -0.3
119.0602 C7H7N2+ 1 119.0604 -1.55
119.0729 C8H9N+ 1 119.073 -0.76
119.0854 C9H11+ 1 119.0855 -1.06
120.0806 C8H10N+ 1 120.0808 -1.13
128.062 C10H8+ 1 128.0621 -0.72
129.0698 C10H9+ 1 129.0699 -0.59
130.0651 C9H8N+ 1 130.0651 -0.58
131.0729 C9H9N+ 1 131.073 -0.54
132.0807 C9H10N+ 1 132.0808 -0.8
133.0885 C9H11N+ 1 133.0886 -0.83
134.06 C8H8NO+ 1 134.06 -0.15
134.0963 C9H12N+ 1 134.0964 -0.71
136.0754 C8H10NO+ 1 136.0757 -2.35
142.0651 C10H8N+ 1 142.0651 -0.32
143.0732 C10H9N+ 1 143.073 1.74
144.0807 C10H10N+ 1 144.0808 -0.39
145.0885 C10H11N+ 1 145.0886 -0.63
146.0963 C10H12N+ 1 146.0964 -0.59
147.068 C9H9NO+ 1 147.0679 1.12
147.0918 C9H11N2+ 1 147.0917 1.19
147.1039 C10H13N+ 1 147.1043 -2.38
148.1119 C10H14N+ 1 148.1121 -1.12
155.0602 C10H7N2+ 1 155.0604 -0.93
156.081 C11H10N+ 1 156.0808 1.37
158.0964 C11H12N+ 1 158.0964 -0.29
159.1037 C11H13N+ 1 159.1043 -3.59
160.0752 C10H10NO+ 1 160.0757 -3.25
160.1119 C11H14N+ 1 160.1121 -1.04
161.1196 C11H15N+ 1 161.1199 -1.87
162.0912 C10H12NO+ 1 162.0913 -1.11
174.128 C12H16N+ 1 174.1277 1.69
176.1432 C12H18N+ 1 176.1434 -1.06
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
73.0648 88407.5 92
77.0386 43518 45
79.0541 46609.1 48
91.0541 649245.9 678
92.0621 13437.1 14
93.0572 13215.3 13
93.0698 86258.1 90
103.0542 114143.7 119
104.062 89645.9 93
105.0447 28255.2 29
105.0698 91643.2 95
106.0651 84224.9 87
107.073 27260.7 28
107.0856 17972.5 18
108.0806 35947.6 37
109.0648 7709.6 8
115.0542 137007.7 143
116.0497 7845.2 8
116.0619 19863.3 20
117.0573 91732.1 95
117.0698 272026.8 284
118.0651 263576.6 275
119.0602 25451.6 26
119.0729 302855.8 316
119.0854 165547.5 172
120.0806 88379.8 92
128.062 33628.2 35
129.0698 49059.7 51
130.0651 407383.7 425
131.0729 956521.9 999
132.0807 477516 498
133.0885 237245.9 247
134.06 26869.1 28
134.0963 221955.1 231
136.0754 6724 7
142.0651 38155.9 39
143.0732 17400.6 18
144.0807 555463.8 580
145.0885 155614 162
146.0963 374459.6 391
147.068 8995.9 9
147.0918 4858.7 5
147.1039 9107.5 9
148.1119 158374.6 165
155.0602 13964.6 14
156.081 7502.3 7
158.0964 36940.4 38
159.1037 11395.7 11
160.0752 12096.8 12
160.1119 105152.8 109
161.1196 5874.3 6
162.0912 11858.5 12
174.128 5569.7 5
176.1432 11988 12
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