ACCESSION: MSBNK-Eawag-EA050213
RECORD_TITLE: Metolachlor ESA; 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 502
CH$NAME: Metolachlor ESA
CH$NAME: 2-[(2-Ethyl-6-methylphenyl)(1-methoxy-2-propanyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23NO5S
CH$EXACT_MASS: 329.1297
CH$SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
CH$LINK: CAS
171118-09-5
CH$LINK: PUBCHEM
CID:6426849
CH$LINK: INCHIKEY
CIGKZVUEZXGYSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4932269
CH$LINK: COMPTOX
DTXSID1037567
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 374.1017
MS$FOCUSED_ION: PRECURSOR_M/Z 330.137
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: splash10-01ot-0900000000-890ebc35dea8a537af28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 0.53
91.0542 C7H7+ 1 91.0542 -0.62
117.07 C9H9+ 1 117.0699 0.71
119.0728 C8H9N+ 1 119.073 -1.01
120.0807 C8H10N+ 1 120.0808 -1.05
131.0728 C9H9N+ 1 131.073 -1.23
132.0807 C9H10N+ 1 132.0808 -0.42
133.0886 C9H11N+ 1 133.0886 -0.01
134.0966 C9H12N+ 1 134.0964 1.52
144.0808 C10H10N+ 1 144.0808 -0.04
145.0885 C10H11N+ 1 145.0886 -0.42
146.0964 C10H12N+ 1 146.0964 -0.11
158.0964 C11H12N+ 1 158.0964 -0.29
159.1042 C11H13N+ 1 159.1043 -0.38
160.0756 C10H10NO+ 1 160.0757 -0.25
160.112 C11H14N+ 1 160.1121 -0.6
174.1276 C12H16N+ 1 174.1277 -1.01
202.1226 C13H16NO+ 1 202.1226 -0.25
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
73.0648 2480.1 100
91.0542 1412.4 57
117.07 2313.2 93
119.0728 2040.8 82
120.0807 3243.8 131
131.0728 4179.1 169
132.0807 9407.6 381
133.0886 3441.2 139
134.0966 2534.2 102
144.0808 10766.7 436
145.0885 20722.1 839
146.0964 8442.6 341
158.0964 4774.7 193
159.1042 6601.9 267
160.0756 2081.9 84
160.112 24664.7 999
174.1276 12929.9 523
202.1226 4072.2 164
//
