ACCESSION: MSBNK-Antwerp_Univ-AN123408
RECORD_TITLE: 2-Propenoic acid, (octahydro-4,7-methano-1H-indene-5 - diyl)bis(methyleneiminocarbonyloxy-2,1-ethanediyl) ester; LC-ESI-QTOF; MS2; CE: 40eV; 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1477
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 172727.96
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: splash10-052b-9000000000-2b75c32079d3021ae83a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0186 C3H3O+ 1 55.0178 14.62
73.0299 C3H5O2+ 1 73.0284 19.92
79.0555 C6H7+ 1 79.0542 15.69
88.0399 C3H6NO2+ 1 88.0393 6.54
99.0451 C5H7O2+ 1 99.0441 11.04
100.0475 H8N2O4+ 1 100.0479 -3.09
105.07 C8H9+ 1 105.0699 0.78
114.0564 C5H8NO2+ 1 114.055 12.81
117.054 C5H9O3+ 1 117.0546 -5.11
124.0738 C4H12O4+ 2 124.073 6.36
133.102 C10H13+ 1 133.1012 6.51
159.1163 C12H15+ 3 159.1168 -3.41
161.1341 H21N2O7+ 2 161.1343 -1.72
291.1686 C13H25NO6+ 4 291.1676 3.28
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
55.0186 49831.6 513
73.0299 2270.5 23
79.0555 257.3 2
88.0399 8382.4 86
99.0451 96863 999
100.0475 1963.9 20
105.07 259 2
114.0564 216.8 2
117.054 432.1 4
124.0738 207.7 2
133.102 369.3 3
159.1163 382.8 3
161.1341 719.3 7
291.1686 2669.2 27
//
