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MassBank Record: MSBNK-Antwerp_Univ-AN123402

2-Propenoic acid, (octahydro-4,7-methano-1H-indene-5 - diyl)bis(methyleneiminocarbonyloxy-2,1-ethanediyl) ester; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN123402
RECORD_TITLE: 2-Propenoic acid, (octahydro-4,7-methano-1H-indene-5 - diyl)bis(methyleneiminocarbonyloxy-2,1-ethanediyl) ester; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2021.08.17
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1234
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2-Propenoic acid, (octahydro-4,7-methano-1H-indene-5 - diyl)bis(methyleneiminocarbonyloxy-2,1-ethanediyl) ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H34N2O8
CH$EXACT_MASS: 478.2315
CH$SMILES: C=CC(=O)OCCOC(=O)NCC1CCC2C3CC(CNC(=O)OCCOC(=O)C=C)C(C3)C12
CH$IUPAC: InChI=1S/C24H34N2O8/c1-3-20(27)31-7-9-33-23(29)25-13-15-5-6-18-16-11-17(19(12-16)22(15)18)14-26-24(30)34-10-8-32-21(28)4-2/h3-4,15-19,22H,1-2,5-14H2,(H,25,29)(H,26,30)
CH$LINK: INCHIKEY WNYXLVFCZZCCLX-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1432
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 10/90 at 1.5 min, 5/95 at 5 min, 5/95 at 7.5 min, 80/20 at 7.6 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.366 min

MS$FOCUSED_ION: BASE_PEAK 453.3484
MS$FOCUSED_ION: PRECURSOR_M/Z 479.2388
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 195391.34
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 3.1.1

PK$SPLASH: splash10-0002-9000000000-7e1ac4030a563a5e5157
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0186 C3H3O+ 1 55.0178 14.21
  73.0275 C3H5O2+ 1 73.0284 -12
  81.0707 C6H9+ 1 81.0699 10.05
  88.0399 C3H6NO2+ 1 88.0393 6.81
  99.0447 C5H7O2+ 1 99.0441 6.38
  100.0482 H8N2O4+ 1 100.0479 3.66
  117.0543 C5H9O3+ 1 117.0546 -2.39
  291.1695 C16H23N2O3+ 4 291.1703 -2.75
  292.172 C20H22NO+ 4 292.1696 8.29
  335.1966 C18H27N2O4+ 3 335.1965 0.3
  407.2164 C21H31N2O6+ 2 407.2177 -3.03
  408.2183 C22H32O7+ 2 408.2143 10
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0186 15878.2 111
  73.0275 715.5 5
  81.0707 253.8 1
  88.0399 1733.5 12
  99.0447 142307.2 999
  100.0482 4295.5 30
  117.0543 3614.7 25
  291.1695 6753.1 47
  292.172 487.6 3
  335.1966 965.5 6
  407.2164 11513.3 80
  408.2183 834.4 5
//

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