ACCESSION: MSBNK-LCSB-LU091204
RECORD_TITLE: 4-Aminobenzamide; 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 912
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1371
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1368
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-Aminobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H8N2O
CH$EXACT_MASS: 136.0637
CH$SMILES: NC(=O)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
CH$LINK: CAS
2835-68-9
CH$LINK: PUBCHEM
CID:76079
CH$LINK: INCHIKEY
QIKYZXDTTPVVAC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
68568
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 2.658 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 137.0709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5814182
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: splash10-00di-4900000000-f5954c20a9aa8abf934f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.52
53.0386 C4H5+ 1 53.0386 0.44
54.0338 C3H4N+ 1 54.0338 0.07
65.0386 C5H5+ 1 65.0386 -0.4
68.0495 C4H6N+ 1 68.0495 -0.14
69.0336 C4H5O+ 1 69.0335 0.91
77.0385 C6H5+ 1 77.0386 -0.36
78.0338 C5H4N+ 1 78.0338 -0.32
79.0178 C5H3O+ 1 79.0178 -0.56
86.0036 C6N+ 1 86.0025 12.35
92.0495 C6H6N+ 1 92.0495 -0.04
93.0574 C6H7N+ 1 93.0573 1.2
94.0651 C6H8N+ 1 94.0651 0.16
95.0491 C6H7O+ 1 95.0491 -0.16
96.0443 C5H6NO+ 1 96.0444 -0.56
105.0447 C6H5N2+ 1 105.0447 0.12
108.0444 C6H6NO+ 1 108.0444 0.37
110.0601 C6H8NO+ 1 110.06 0.23
119.0602 C7H7N2+ 1 119.0604 -1.22
120.0444 C7H6NO+ 1 120.0444 0.02
137.071 C7H9N2O+ 1 137.0709 0.67
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0022 2759.1 1
53.0386 14013.2 5
54.0338 3462.9 1
65.0386 77998.2 31
68.0495 46893.2 18
69.0336 2909.9 1
77.0385 3097.7 1
78.0338 3912.7 1
79.0178 6050.3 2
86.0036 84594.1 34
92.0495 290899.6 117
93.0574 5573.8 2
94.0651 609218.5 245
95.0491 45555.5 18
96.0443 5752.5 2
105.0447 16174 6
108.0444 8194.4 3
110.0601 119639.3 48
119.0602 4993.7 2
120.0444 2476784.2 999
137.071 63205.3 25
//
