ACCESSION: MSBNK-LCSB-LU029103
RECORD_TITLE: Propane-1,3-diyl bis(4-aminobenzoate); LC-ESI-QFT; MS2; CE: 45; 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 7898
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7895
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1186112.75
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$SPLASH: splash10-016r-0190000000-b1a47f6ef106e2ecb266
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0179 C4H3O+ 1 67.0178 0.62
  91.0543 C7H7+ 1 91.0542 1.09
  120.0444 C7H6NO+ 1 120.0444 -0.08
  168.081 C12H10N+ 1 168.0808 1.52
  178.0865 C10H12NO2+ 1 178.0863 1.28
  181.0887 C13H11N+ 1 181.0886 0.61
  182.0963 C13H12N+ 2 182.0964 -0.55
  196.076 C13H10NO+ 1 196.0757 1.78
  198.0919 C13H12NO+ 1 198.0913 2.73
  208.0758 C14H10NO+ 2 208.0757 0.64
  209.0842 C14H11NO+ 1 209.0835 3.07
  210.0914 C14H12NO+ 2 210.0913 0.25
  226.0864 C14H12NO2+ 1 226.0863 0.64
  236.0706 C15H10NO2+ 1 236.0706 -0.2
  241.0735 C14H11NO3+ 2 241.0733 0.52
  243.0889 C14H13NO3+ 2 243.089 -0.5
  254.0813 C15H12NO3+ 1 254.0812 0.65
  268.0972 C16H14NO3+ 1 268.0968 1.27
  269.105 C16H15NO3+ 1 269.1046 1.23
  283.0714 C15H11N2O4+ 1 283.0713 0.25
  298.0958 C16H14N2O4+ 1 298.0948 3.17
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  67.0179 13412.7 372
  91.0543 4615.2 128
  120.0444 19267.9 534
  168.081 3564.7 98
  178.0865 2555.8 70
  181.0887 3383.3 93
  182.0963 2352.3 65
  196.076 2536.2 70
  198.0919 2586.1 71
  208.0758 3351.3 92
  209.0842 5995.2 166
  210.0914 22314.9 619
  226.0864 36000.9 999
  236.0706 7894.3 219
  241.0735 5342.2 148
  243.0889 8880 246
  254.0813 21449.1 595
  268.0972 22283.7 618
  269.105 20495.4 568
  283.0714 4836.4 134
  298.0958 6304 174
//