MassBank Record: LU094705

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3-Amino-4-methylbenzamide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU094705
RECORD_TITLE: 3-Amino-4-methylbenzamide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 947
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2348
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2343

CH$NAME: 3-Amino-4-methylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10N2O
CH$EXACT_MASS: 150.0793
CH$SMILES: CC1=C(N)C=C(C=C1)C(N)=O
CH$IUPAC: InChI=1S/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)
CH$LINK: CAS 19406-86-1
CH$LINK: PUBCHEM CID:88043
CH$LINK: INCHIKEY VYBKAZXQKUFAHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 79429

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 4.498 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 151.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7299668.46875
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$SPLASH: splash10-001i-1900000000-d96c7e23b76dfa921a6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0417 C3H5N+ 1 55.0417 0.44
  65.0385 C5H5+ 1 65.0386 -1.04
  66.0338 C4H4N+ 1 66.0338 0.34
  66.0464 C5H6+ 1 66.0464 0.18
  68.0494 C4H6N+ 1 68.0495 -0.46
  78.0463 C6H6+ 1 78.0464 -0.93
  79.0541 C6H7+ 1 79.0542 -1.72
  80.0494 C5H6N+ 1 80.0495 -0.47
  81.0573 C5H7N+ 1 81.0573 0.16
  81.0703 C6H9+ 1 81.0699 5.3
  82.0651 C5H8N+ 1 82.0651 -0.06
  91.0417 C6H5N+ 1 91.0417 0.84
  91.0541 C7H7+ 1 91.0542 -1.46
  92.0495 C6H6N+ 1 92.0495 -0.07
  93.0448 C5H5N2+ 1 93.0447 0.39
  93.0573 C6H7N+ 1 93.0573 -0.05
  94.0651 C6H8N+ 1 94.0651 -0.27
  96.0445 C5H6NO+ 1 96.0444 1.39
  105.0446 C6H5N2+ 1 105.0447 -1.42
  106.0525 C6H6N2+ 1 106.0525 -0.29
  106.0652 C7H8N+ 1 106.0651 0.33
  107.0604 C6H7N2+ 1 107.0604 0.47
  107.073 C7H9N+ 1 107.073 0.3
  108.0808 C7H10N+ 1 108.0808 0.05
  110.0602 C6H8NO+ 1 110.06 1.31
  116.0494 C8H6N+ 1 116.0495 -0.73
  117.0574 C8H7N+ 1 117.0573 1.07
  118.0522 C7H6N2+ 1 118.0525 -3.01
  119.0604 C7H7N2+ 1 119.0604 0.38
  120.0808 C8H10N+ 1 120.0808 0.19
  121.0886 C8H11N+ 1 121.0886 0.04
  124.0757 C7H10NO+ 1 124.0757 0.37
  132.0683 C8H8N2+ 1 132.0682 0.46
  133.0761 C8H9N2+ 1 133.076 0.36
  134.0838 C8H10N2+ 1 134.0838 -0.42
  135.0552 C7H7N2O+ 1 135.0553 -0.44
  136.0758 C8H10NO+ 1 136.0757 1.02
  151.0866 C8H11N2O+ 1 151.0866 0.25
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0417 6430.1 3
  65.0385 21120 11
  66.0338 9171.2 5
  66.0464 11719.5 6
  68.0494 192893.9 108
  78.0463 3728.5 2
  79.0541 14376 8
  80.0494 10347.3 5
  81.0573 35490.7 20
  81.0703 2638.3 1
  82.0651 45069 25
  91.0417 9684.7 5
  91.0541 4344.3 2
  92.0495 123204.1 69
  93.0448 302060.1 170
  93.0573 31840.4 17
  94.0651 50300 28
  96.0445 2163.1 1
  105.0446 2920.3 1
  106.0525 9319.5 5
  106.0652 51829.7 29
  107.0604 22247.6 12
  107.073 47432.9 26
  108.0808 26246.5 14
  110.0602 7728.1 4
  116.0494 3461.1 1
  117.0574 3564.1 2
  118.0522 10771 6
  119.0604 527276.5 297
  120.0808 340686.9 192
  121.0886 88997.1 50
  124.0757 7432.2 4
  132.0683 7339.4 4
  133.0761 1770914.1 999
  134.0838 1343386.9 757
  135.0552 3389.8 1
  136.0758 28984.6 16
  151.0866 434480.3 245
//