ACCESSION: MSBNK-Eawag-EA293601
RECORD_TITLE: Iprovalicarb; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0uxr-0960000000-02587fedc95e9c8999d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.4
  98.0601 C5H8NO+ 1 98.06 0.71
  115.0546 C9H7+ 1 115.0542 3.68
  116.0707 C5H10NO2+ 1 116.0706 1.08
  117.0699 C9H9+ 1 117.0699 0.54
  117.1022 C5H13N2O+ 1 117.1022 0.09
  119.0856 C9H11+ 1 119.0855 0.95
  136.1122 C9H14N+ 1 136.1121 0.62
  144.0657 C6H10NO3+ 1 144.0655 0.97
  158.1176 C8H16NO2+ 1 158.1176 0.6
  161.092 C6H13N2O3+ 1 161.0921 -0.49
  186.1127 C9H16NO3+ 1 186.1125 1.02
  203.1391 C9H19N2O3+ 1 203.139 0.5
  235.1803 C14H23N2O+ 1 235.1805 -0.76
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.0542 25475.8 1
  98.0601 927945.6 40
  115.0546 28517 1
  116.0707 9493307.2 413
  117.0699 295298.1 12
  117.1022 242953.9 10
  119.0856 4873405.8 212
  136.1122 90588.6 3
  144.0657 6693967.9 291
  158.1176 1422266.3 61
  161.092 119224.7 5
  186.1127 7906230.6 344
  203.1391 22938968.9 999
  235.1803 63051 2
//