ACCESSION: MSBNK-Eawag-EA281510
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 2815
CH$NAME: Neotame
CH$NAME: (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H30N2O5
CH$EXACT_MASS: 378.2155
CH$SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
CH$LINK: CAS
165450-17-9
CH$LINK: PUBCHEM
CID:9810996
CH$LINK: INCHIKEY
HLIAVLHNDJUHFG-HOTGVXAUSA-N
CH$LINK: CHEMSPIDER
7986751
CH$LINK: COMPTOX
DTXSID50167950
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 15000
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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.2243
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2227
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: splash10-00di-0910000000-8d3d9b329e26e132fb4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.29
70.0288 C3H4NO+ 1 70.0287 0.85
85.1012 C6H13+ 1 85.1012 0.74
88.0394 C3H6NO2+ 1 88.0393 1.08
91.0543 C7H7+ 1 91.0542 0.59
112.1121 C7H14N+ 1 112.1121 0.48
120.0809 C8H10N+ 1 120.0808 1.03
121.0648 C8H9O+ 1 121.0648 0.24
128.1434 C8H18N+ 1 128.1434 0.5
154.1228 C9H16NO+ 1 154.1226 0.9
163.0759 C10H11O2+ 1 163.0754 3.15
172.1335 C9H18NO2+ 1 172.1332 1.65
175.0868 C10H11N2O+ 1 175.0866 1.09
180.1021 C10H14NO2+ 1 180.1019 1.03
200.0709 C12H10NO2+ 1 200.0706 1.32
231.1856 C15H23N2+ 1 231.1856 0.28
259.1807 C16H23N2O+ 1 259.1805 0.66
319.2014 C18H27N2O3+ 1 319.2016 -0.59
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.0699 25696.1 14
70.0288 7145.3 4
85.1012 57347.4 32
88.0394 29167.4 16
91.0543 22134 12
112.1121 20899.8 11
120.0809 166149.7 94
121.0648 10276.5 5
128.1434 22373.6 12
154.1228 38555 21
163.0759 5154.1 2
172.1335 1751429.9 999
175.0868 6037.1 3
180.1021 75620.8 43
200.0709 8384 4
231.1856 38603.6 22
259.1807 295933.4 168
319.2014 62607.7 35
//
