ACCESSION: MSBNK-Eawag-EA026504
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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: splash10-0002-0690000000-751f7f49bdf54c3bdec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 -0.02
91.0539 C7H7+ 1 91.0542 -3.48
93.0699 C7H9+ 1 93.0699 -0.29
117.0698 C9H9+ 1 117.0699 -0.66
118.0648 C8H8N+ 1 118.0651 -2.59
119.0856 C9H11+ 1 119.0855 0.78
120.0812 C8H10N+ 1 120.0808 3.53
129.07 C10H9+ 1 129.0699 0.96
131.073 C9H9N+ 1 131.073 0.53
132.0807 C9H10N+ 1 132.0808 -0.35
133.0888 C9H11N+ 1 133.0886 1.2
134.0604 C8H8NO+ 1 134.06 2.68
134.0965 C9H12N+ 1 134.0964 0.26
135.0802 C9H11O+ 1 135.0804 -2.08
136.1118 C9H14N+ 1 136.1121 -2.1
142.0648 C10H8N+ 1 142.0651 -2.08
144.0808 C10H10N+ 1 144.0808 0.24
145.0886 C10H11N+ 1 145.0886 0.13
146.0964 C10H12N+ 1 146.0964 0.03
147.1041 C10H13N+ 1 147.1043 -1.3
148.1121 C10H14N+ 1 148.1121 -0.11
149.0231 C8H5O3+ 1 149.0233 -1.14
159.1038 C11H13N+ 1 159.1043 -2.9
160.0757 C10H10NO+ 1 160.0757 -0.06
160.1121 C11H14N+ 1 160.1121 0.09
162.0913 C10H12NO+ 1 162.0913 -0.43
174.0912 C11H12NO+ 1 174.0913 -0.86
174.1277 C12H16N+ 1 174.1277 -0.03
175.1348 C12H17N+ 1 175.1356 -4.23
176.1433 C12H18N+ 1 176.1434 -0.32
184.1122 C13H14N+ 1 184.1121 0.78
202.1225 C13H16NO+ 1 202.1226 -0.7
204.1381 C13H18NO+ 1 204.1383 -0.84
206.1546 C13H20NO+ 1 206.1539 3.1
220.1331 C13H18NO2+ 1 220.1332 -0.61
248.1279 C14H18NO3+ 1 248.1281 -0.72
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
73.0648 568069.3 67
91.0539 22682.4 2
93.0699 38498.4 4
117.0698 21881.3 2
118.0648 69746.3 8
119.0856 91266.9 10
120.0812 22290.9 2
129.07 27708.4 3
131.073 204437.5 24
132.0807 141805.8 16
133.0888 63587.5 7
134.0604 53321.9 6
134.0965 302787.5 35
135.0802 10462.9 1
136.1118 13089.9 1
142.0648 10559.1 1
144.0808 334584 39
145.0886 82430.8 9
146.0964 1609909.5 189
147.1041 51055.5 6
148.1121 1059202.1 125
149.0231 18723.7 2
159.1038 37027.8 4
160.0757 129369.1 15
160.1121 230203.9 27
162.0913 443173.9 52
174.0912 46622.9 5
174.1277 307697.9 36
175.1348 17138.6 2
176.1433 965208.3 113
184.1122 39011 4
202.1225 256985.8 30
204.1381 157936 18
206.1546 23949.5 2
220.1331 400887.4 47
248.1279 8464993.6 999
//
