ACCESSION: MSBNK-LCSB-LU029104
RECORD_TITLE: Propane-1,3-diyl bis(4-aminobenzoate); LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 291
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7905
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7903
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Propane-1,3-diyl bis(4-aminobenzoate)
CH$NAME: 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H18N2O4
CH$EXACT_MASS: 314.1267
CH$SMILES: NC1=CC=C(C=C1)C(=O)OCCCOC(=O)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2
CH$LINK: CAS
593-66-8
CH$LINK: PUBCHEM
CID:93312
CH$LINK: INCHIKEY
YPACMOORZSDQDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
84242
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.029 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 705413.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-084l-2490000000-ac3f013f6fd730b9d4e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0178 C4H3O+ 1 67.0178 -0.52
91.0542 C7H7+ 1 91.0542 0.08
120.0445 C7H6NO+ 1 120.0444 0.56
168.0809 C12H10N+ 1 168.0808 0.71
180.081 C13H10N+ 1 180.0808 1.11
182.0968 C13H12N+ 1 182.0964 2.22
196.0761 C13H10NO+ 1 196.0757 1.93
208.076 C14H10NO+ 2 208.0757 1.6
209.0835 C14H11NO+ 2 209.0835 -0.06
210.0917 C14H12NO+ 2 210.0913 1.71
226.0861 C14H12NO2+ 1 226.0863 -0.84
236.0704 C15H10NO2+ 1 236.0706 -0.84
241.0736 C14H11NO3+ 2 241.0733 1.09
243.0895 C14H13NO3+ 2 243.089 2.2
254.0808 C15H12NO3+ 1 254.0812 -1.58
268.0971 C16H14NO3+ 1 268.0968 1.04
269.1057 C16H15NO3+ 1 269.1046 3.84
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
67.0178 11762.7 740
91.0542 9770.8 615
120.0445 15865 999
168.0809 2941.2 185
180.081 5780.4 363
182.0968 3165 199
196.0761 3168.7 199
208.076 8955.1 563
209.0835 4196.7 264
210.0917 11299 711
226.0861 15627.2 984
236.0704 6445.5 405
241.0736 3504.7 220
243.0895 2240.6 141
254.0808 6543.2 412
268.0971 4657.7 293
269.1057 1833.9 115
//
