ACCESSION: MSBNK-Eawag-EA293613
RECORD_TITLE: Iprovalicarb; LC-ESI-ITFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.4 min
AC$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$SPLASH: splash10-014i-3900000000-b37986cd23cc080a5775
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.38
55.0543 C4H7+ 1 55.0542 0.42
65.0386 C5H5+ 1 65.0386 0.98
72.0808 C4H10N+ 1 72.0808 0.75
77.0387 C6H5+ 1 77.0386 0.95
78.0464 C6H6+ 1 78.0464 0.49
79.0543 C6H7+ 1 79.0542 0.67
91.0543 C7H7+ 1 91.0542 0.48
93.0699 C7H9+ 1 93.0699 0.57
98.0601 C5H8NO+ 1 98.06 0.1
102.0463 C8H6+ 1 102.0464 -0.6
103.0543 C8H7+ 1 103.0542 0.81
104.0621 C8H8+ 1 104.0621 0.46
105.0447 C6H5N2+ 1 105.0447 0.24
109.0648 C7H9O+ 1 109.0648 0.45
115.0542 C9H7+ 1 115.0542 0.12
116.0708 C5H10NO2+ 1 116.0706 1.77
117.07 C9H9+ 1 117.0699 0.88
119.0855 C9H11+ 1 119.0855 -0.06
120.0889 C4H12N2O2+ 1 120.0893 -3.66
131.0604 C8H7N2+ 1 131.0604 0.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0386 12055.4 1
55.0543 104810.7 15
65.0386 17114.8 2
72.0808 435364.8 65
77.0387 113890.2 17
78.0464 14466.2 2
79.0543 157705 23
91.0543 3219967.6 482
93.0699 313643.6 47
98.0601 195589.4 29
102.0463 12004.7 1
103.0543 791084.8 118
104.0621 575152.4 86
105.0447 58727.5 8
109.0648 12183 1
115.0542 196078.6 29
116.0708 93122 13
117.07 2266160.5 339
119.0855 6660179.9 999
120.0889 15446.8 2
131.0604 111743 16
//
