ACCESSION: MSBNK-Eawag-EQ303505
RECORD_TITLE: Benalaxyl; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-006y-6900000000-739018ccc7b2f00258e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.1
65.0386 C5H5+ 1 65.0386 0.98
77.0383 C6H5+ 1 77.0386 -3.46
79.0543 C6H7+ 1 79.0542 0.67
91.0543 C7H7+ 1 91.0542 0.37
95.0492 C6H7O+ 1 95.0491 0.83
103.0543 C8H7+ 1 103.0542 1
105.0699 C8H9+ 1 105.0699 0.6
106.0652 C7H8N+ 1 106.0651 0.61
106.0777 C8H10+ 1 106.0777 -0.02
107.073 C7H9N+ 1 107.073 0.18
107.0854 C8H11+ 1 107.0855 -0.81
116.0621 C9H8+ 1 116.0621 0.07
118.0651 C8H8N+ 1 118.0651 -0.22
119.0857 C9H11+ 1 119.0855 1.03
120.0809 C8H10N+ 1 120.0808 0.7
121.0886 C8H11N+ 1 121.0886 0.24
122.0964 C8H12N+ 1 122.0964 -0.29
123.0803 C8H11O+ 1 123.0804 -1.23
129.0698 C10H9+ 1 129.0699 -0.52
131.0857 C10H11+ 1 131.0855 1.4
132.081 C9H10N+ 1 132.0808 2
133.0887 C9H11N+ 1 133.0886 0.37
134.0962 C9H12N+ 1 134.0964 -1.39
146.0965 C10H12N+ 1 146.0964 0.17
148.1122 C10H14N+ 1 148.1121 0.57
196.1121 C14H14N+ 1 196.1121 -0.08
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
63.0229 456693.8 1
65.0386 11277268.9 31
77.0383 663495.5 1
79.0543 2406857.3 6
91.0543 354164924 999
95.0492 380500.6 1
103.0543 1728048.9 4
105.0699 13692113.2 38
106.0652 21244616.7 59
106.0777 1328744.2 3
107.073 4336340.9 12
107.0854 1472663.7 4
116.0621 1041811.2 2
118.0651 6001960.1 16
119.0857 4057532.9 11
120.0809 11020847.8 31
121.0886 183929530.7 518
122.0964 6652068.9 18
123.0803 489214 1
129.0698 894973.6 2
131.0857 4789438.6 13
132.081 2548197.3 7
133.0887 16112343.4 45
134.0962 387619.1 1
146.0965 1952232.7 5
148.1122 262602461.6 740
196.1121 1202861.3 3
//
