ACCESSION: MSBNK-LCSB-LU029105
RECORD_TITLE: Propane-1,3-diyl bis(4-aminobenzoate); LC-ESI-QFT; MS2; CE: 75; 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 7867
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7864
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 1068139.5
MS$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$SPLASH: splash10-067i-4950000000-fd5cc938c13b27be2316
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0178 C4H3O+ 1 67.0178 0.05
91.0543 C7H7+ 1 91.0542 0.58
92.0496 C6H6N+ 1 92.0495 1.12
115.0544 C9H7+ 1 115.0542 1.3
120.0445 C7H6NO+ 1 120.0444 0.69
128.0622 C10H8+ 1 128.0621 0.77
139.0545 C11H7+ 1 139.0542 1.7
141.0699 C11H9+ 1 141.0699 0.3
152.0625 C12H8+ 1 152.0621 2.87
153.0701 C12H9+ 1 153.0699 1.38
166.0654 C12H8N+ 1 166.0651 1.87
167.073 C12H9N+ 1 167.073 0.33
168.0812 C12H10N+ 1 168.0808 2.34
180.0811 C13H10N+ 1 180.0808 1.61
181.0889 C13H11N+ 1 181.0886 1.88
182.0967 C13H12N+ 1 182.0964 1.55
196.0758 C13H10NO+ 2 196.0757 0.69
198.0915 C13H12NO+ 2 198.0913 0.89
208.0758 C14H10NO+ 2 208.0757 0.35
209.0838 C14H11NO+ 2 209.0835 1.47
210.0913 C14H12NO+ 2 210.0913 -0.04
226.0866 C14H12NO2+ 1 226.0863 1.32
236.0709 C15H10NO2+ 1 236.0706 1.22
254.0818 C15H12NO3+ 1 254.0812 2.33
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
67.0178 41930.5 999
91.0543 6795.7 161
92.0496 5079.4 121
115.0544 2995.1 71
120.0445 14579.7 347
128.0622 3626.4 86
139.0545 4668.6 111
141.0699 5956.2 141
152.0625 4651.2 110
153.0701 7343.4 174
166.0654 3629.1 86
167.073 5610.7 133
168.0812 4863.9 115
180.0811 22147.6 527
181.0889 6530.9 155
182.0967 6246.8 148
196.0758 4862.9 115
198.0915 5949.4 141
208.0758 22688.7 540
209.0838 5306.6 126
210.0913 17016.4 405
226.0866 15840.4 377
236.0709 5555.5 132
254.0818 2657.8 63
//
