ACCESSION: MSBNK-Eawag-EA293607
RECORD_TITLE: Iprovalicarb; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 2936
CH$NAME: Iprovalicarb
CH$NAME: Isopropyl (3-methyl-1-{[(1S)-1-(4-methylphenyl)ethyl]amino}-1-oxo-2-butanyl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H28N2O3
CH$EXACT_MASS: 320.2100
CH$SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
CH$LINK: CAS
140923-17-7
CH$LINK: PUBCHEM
CID:178565
CH$LINK: INCHIKEY
NWUWYYSKZYIQAE-LBAUFKAWSA-N
CH$LINK: CHEMSPIDER
155431
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.2181
MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173
MS$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$SPLASH: splash10-014i-4900000000-ff5f6a4f8a5607e9c89c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.06
55.0542 C4H7+ 1 55.0542 -0.67
65.0385 C5H5+ 1 65.0386 -1.79
72.0808 C4H10N+ 1 72.0808 0.48
77.0386 C6H5+ 1 77.0386 0.17
78.0466 C6H6+ 1 78.0464 2.03
79.0542 C6H7+ 1 79.0542 -0.21
91.0543 C7H7+ 1 91.0542 0.7
93.0699 C7H9+ 1 93.0699 -0.29
98.06 C5H8NO+ 1 98.06 -0.21
102.0466 C8H6+ 1 102.0464 1.85
103.0542 C8H7+ 1 103.0542 -0.16
104.062 C8H8+ 1 104.0621 -0.11
105.0448 C6H5N2+ 1 105.0447 0.43
109.065 C7H9O+ 1 109.0648 1.91
115.0542 C9H7+ 1 115.0542 -0.58
116.0707 C5H10NO2+ 1 116.0706 0.56
117.0699 C9H9+ 1 117.0699 0.37
119.0855 C9H11+ 1 119.0855 -0.22
131.0604 C8H7N2+ 1 131.0604 0.19
186.1108 C7H14N4O2+ 1 186.1111 -1.49
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0386 24480.8 2
55.0542 170765.5 16
65.0385 35824 3
72.0808 744246.5 73
77.0386 204754.5 20
78.0466 24698.1 2
79.0542 325727.6 32
91.0543 5458036.1 536
93.0699 603420.1 59
98.06 354205.8 34
102.0466 24286.4 2
103.0542 1338048.2 131
104.062 964748.4 94
105.0448 90458.6 8
109.065 18064 1
115.0542 369866 36
116.0707 146076.2 14
117.0699 3974403.9 390
119.0855 10163840.9 999
131.0604 192954 18
186.1108 20772.1 2
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