ACCESSION: MSBNK-LCSB-LU029106
RECORD_TITLE: Propane-1,3-diyl bis(4-aminobenzoate); LC-ESI-QFT; MS2; CE: 90; 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 7854
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7850
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 444732.53125
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$SPLASH: splash10-014i-3920000000-f2a4a916aa419112d076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0179 C4H3O+ 1 67.0178 0.62
  91.0544 C7H7+ 1 91.0542 1.84
  92.0497 C6H6N+ 1 92.0495 2.45
  115.0544 C9H7+ 1 115.0542 1.37
  120.0447 C7H6NO+ 1 120.0444 2.53
  128.0623 C10H8+ 1 128.0621 2.08
  139.0546 C11H7+ 1 139.0542 2.58
  141.0704 C11H9+ 1 141.0699 3.44
  152.0623 C12H8+ 1 152.0621 1.56
  153.0702 C12H9+ 1 153.0699 2.17
  166.0657 C12H8N+ 1 166.0651 3.62
  167.0734 C12H9N+ 1 167.073 2.61
  168.0812 C12H10N+ 1 168.0808 2.61
  180.081 C13H10N+ 1 180.0808 1.02
  181.0891 C13H11N+ 1 181.0886 2.63
  196.0763 C13H10NO+ 1 196.0757 3.1
  198.0913 C13H12NO+ 2 198.0913 0.04
  208.0761 C14H10NO+ 2 208.0757 1.82
  209.0837 C14H11NO+ 2 209.0835 1.1
  210.092 C14H12NO+ 1 210.0913 3.01
  226.0868 C14H12NO2+ 1 226.0863 2.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  67.0179 27137.2 999
  91.0544 6328 232
  92.0497 5306.2 195
  115.0544 5945.9 218
  120.0447 5939.5 218
  128.0623 3937.4 144
  139.0546 6027.4 221
  141.0704 5779.1 212
  152.0623 10437.9 384
  153.0702 10473 385
  166.0657 2948.8 108
  167.0734 6902 254
  168.0812 6887.7 253
  180.081 20302.5 747
  181.0891 3065.9 112
  196.0763 3352.4 123
  198.0913 2164.5 79
  208.0761 9955.7 366
  209.0837 2865.8 105
  210.092 5804.5 213
  226.0868 3472.7 127
//