ACCESSION: MSBNK-Eawag-EA281514
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 35%; 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 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 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: splash10-014i-0409000000-18c608c81245d3bf6f30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0808 C8H10N+ 1 120.0808 0.29
121.065 C8H9O+ 1 121.0648 2.05
128.1434 C8H18N+ 1 128.1434 0.11
131.0489 C9H7O+ 1 131.0491 -1.99
154.1227 C9H16NO+ 1 154.1226 0.58
163.0754 C10H11O2+ 1 163.0754 0.58
172.1334 C9H18NO2+ 1 172.1332 1.07
180.102 C10H14NO2+ 1 180.1019 0.53
218.0805 C12H12NO3+ 1 218.0812 -2.89
228.0659 C13H10NO3+ 1 228.0655 1.62
259.1808 C16H23N2O+ 1 259.1805 1.12
260.0916 C14H14NO4+ 1 260.0917 -0.63
273.1966 C17H25N2O+ 1 273.1961 1.87
278.1023 C14H16NO5+ 1 278.1023 0.08
301.1907 C18H25N2O2+ 1 301.1911 -1.11
319.202 C18H27N2O3+ 1 319.2016 1.26
333.217 C19H29N2O3+ 1 333.2173 -0.75
347.1964 C19H27N2O4+ 1 347.1965 -0.5
361.2121 C20H29N2O4+ 1 361.2122 -0.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
120.0808 36998.6 35
121.065 2632.4 2
128.1434 35515.7 33
131.0489 1849.5 1
154.1227 12451.9 11
163.0754 2900.6 2
172.1334 455790.1 435
180.102 162587.6 155
218.0805 2061 1
228.0659 3059.2 2
259.1808 10764.1 10
260.0916 8704.5 8
273.1966 1956.5 1
278.1023 3155.1 3
301.1907 5126 4
319.202 1045199.4 999
333.217 12400.9 11
347.1964 8432.1 8
361.2121 213692.5 204
//
