ACCESSION: MSBNK-Eawag-EQ303506
RECORD_TITLE: Benalaxyl; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3035
CH$NAME: Benalaxyl
CH$NAME: 2-(2,6-dimethyl-N-(1-oxo-2-phenylethyl)anilino)propanoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23NO3
CH$EXACT_MASS: 325.16779
CH$SMILES: O=C(N(c1c(cccc1C)C)C(C(=O)OC)C)Cc2ccccc2
CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
CH$LINK: CAS
71626-11-4
CH$LINK: KEGG
C10929
CH$LINK: PUBCHEM
CID:51369
CH$LINK: INCHIKEY
CJPQIRJHIZUAQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46525
CH$LINK: COMPTOX
DTXSID3041619
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.1754
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751
MS$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 1.9.6
PK$SPLASH: splash10-0006-7900000000-53183e6a326a7b1a2ffe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 1.01
65.0387 C5H5+ 1 65.0386 1.44
77.0386 C6H5+ 1 77.0386 0.82
78.0465 C6H6+ 1 78.0464 1.65
79.0543 C6H7+ 1 79.0542 1.18
91.0543 C7H7+ 1 91.0542 0.81
93.07 C7H9+ 1 93.0699 1.32
95.0493 C6H7O+ 1 95.0491 1.46
103.0543 C8H7+ 1 103.0542 1.1
104.0622 C8H8+ 1 104.0621 1.81
105.07 C8H9+ 1 105.0699 1.08
106.0652 C7H8N+ 1 106.0651 0.89
106.0776 C8H10+ 1 106.0777 -0.96
107.0731 C7H9N+ 1 107.073 1.21
107.0855 C8H11+ 1 107.0855 -0.06
109.0649 C7H9O+ 1 109.0648 1.45
116.0622 C9H8+ 1 116.0621 1.02
118.0652 C8H8N+ 1 118.0651 0.71
119.0857 C9H11+ 1 119.0855 1.12
120.0809 C8H10N+ 1 120.0808 0.78
121.0887 C8H11N+ 1 121.0886 0.65
122.0964 C8H12N+ 1 122.0964 -0.05
123.0805 C8H11O+ 1 123.0804 0.8
129.0699 C10H9+ 1 129.0699 0.18
131.073 C9H9N+ 1 131.073 0.6
131.0857 C10H11+ 1 131.0855 1.09
132.0809 C9H10N+ 1 132.0808 1.24
133.0887 C9H11N+ 1 133.0886 0.75
146.0967 C10H12N+ 1 146.0964 1.81
148.1122 C10H14N+ 1 148.1121 0.7
196.1123 C14H14N+ 1 196.1121 1.14
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
63.023 463966.4 1
65.0387 21462885.6 62
77.0386 1035594.3 2
78.0465 389474.7 1
79.0543 9786908.9 28
91.0543 345403382 999
93.07 847332.8 2
95.0493 3338826.1 9
103.0543 5913450.3 17
104.0622 489914.8 1
105.07 34759224.1 100
106.0652 52444149.1 151
106.0776 3486576.3 10
107.0731 4999483.3 14
107.0855 1771062.6 5
109.0649 379736.8 1
116.0622 1359269.4 3
118.0652 13515869.5 39
119.0857 3749539.9 10
120.0809 23019234.6 66
121.0887 124166442.7 359
122.0964 3263614.6 9
123.0805 950801.2 2
129.0699 1010948.6 2
131.073 429374.8 1
131.0857 4529255.4 13
132.0809 5430624.6 15
133.0887 24994665.7 72
146.0967 2691209.5 7
148.1122 132657598.5 383
196.1123 1185097.2 3
//
