ACCESSION: MSBNK-LCSB-LU091205
RECORD_TITLE: 4-Aminobenzamide; 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 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 1367
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1364
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 6251517.25
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: splash10-00dl-8900000000-7feaf49f758238f16078
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.27
53.0386 C4H5+ 1 53.0386 1.08
54.0338 C3H4N+ 1 54.0338 -0.42
55.0178 C3H3O+ 1 55.0178 -1.05
55.0543 C4H7+ 1 55.0542 1.71
65.0386 C5H5+ 1 65.0386 -0.17
67.0542 C5H7+ 1 67.0542 -0.03
68.0495 C4H6N+ 1 68.0495 -0.25
69.0335 C4H5O+ 1 69.0335 0.46
77.0385 C6H5+ 1 77.0386 -0.46
78.0339 C5H4N+ 1 78.0338 1.15
79.0179 C5H3O+ 1 79.0178 0.4
81.0333 C5H5O+ 1 81.0335 -1.82
82.0288 C4H4NO+ 1 82.0287 1.14
86.0036 C6N+ 1 86.0025 12.44
92.0495 C6H6N+ 1 92.0495 0.21
93.0575 C6H7N+ 1 93.0573 1.7
94.0652 C6H8N+ 1 94.0651 0.56
95.0492 C6H7O+ 1 95.0491 0.16
96.0445 C5H6NO+ 1 96.0444 0.63
105.0448 C6H5N2+ 1 105.0447 0.55
108.0443 C6H6NO+ 1 108.0444 -0.83
110.0601 C6H8NO+ 1 110.06 0.44
119.0603 C7H7N2+ 1 119.0604 -0.45
120.0444 C7H6NO+ 1 120.0444 0.41
137.0712 C7H9N2O+ 1 137.0709 2.01
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0022 2689.8 1
53.0386 41830.3 25
54.0338 2400.7 1
55.0178 8997.9 5
55.0543 3291.9 2
65.0386 321042.6 195
67.0542 5563.3 3
68.0495 62627.6 38
69.0335 4148.6 2
77.0385 9947.7 6
78.0339 9791.6 5
79.0179 9924.1 6
81.0333 3298.5 2
82.0288 2715.4 1
86.0036 133606.2 81
92.0495 684881.1 417
93.0575 12536.2 7
94.0652 489048.9 298
95.0492 111648 68
96.0445 10985.1 6
105.0448 39093 23
108.0443 12058.1 7
110.0601 254437.1 155
119.0603 8292.9 5
120.0444 1639170.1 999
137.0712 8326.6 5
//
