ACCESSION: MSBNK-LCSB-LU029101
RECORD_TITLE: Propane-1,3-diyl bis(4-aminobenzoate); LC-ESI-QFT; MS2; CE: 15; 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 7906
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7902
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 1548737.125
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$SPLASH: splash10-00b9-0930000000-6499f5ecccdd460d4f87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0446 C7H6NO+ 1 120.0444 2.08
  178.0863 C10H12NO2+ 1 178.0863 0.08
  269.1047 C16H15NO3+ 1 269.1046 0.32
  283.0715 C15H11N2O4+ 1 283.0713 0.57
  298.0938 C16H14N2O4+ 1 298.0948 -3.48
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  120.0446 9594.4 997
  178.0863 9611.3 999
  269.1047 2503.8 260
  283.0715 2386.7 248
  298.0938 3172.5 329
//