ACCESSION: MSBNK-LCSB-LU127604
RECORD_TITLE: Todralazine; 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 1276
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4779
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4778
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Todralazine
CH$NAME: ethyl N-(phthalazin-1-ylamino)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₄O₂
CH$EXACT_MASS: 232.0960
CH$SMILES: CCOC(=O)NNC1=NN=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
CH$LINK: CAS 14679-73-3
CH$LINK: CHEBI 94706
CH$LINK: KEGG D08613
CH$LINK: PUBCHEM CID:5501
CH$LINK: INCHIKEY WGZDBVOTUVNQFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5300

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 9.110 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1033
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17788938.3125
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$SPLASH: splash10-01p9-2900000000-45d31bfb3a6853bdf65d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.05
  62.0151 C5H2+ 1 62.0151 -0.51
  62.0236 CH4NO2+ 1 62.0237 -0.34
  63.0229 C5H3+ 1 63.0229 0.05
  64.0307 C5H4+ 1 64.0308 -0.89
  66.0463 C5H6+ 1 66.0464 -1.75
  72.0443 C3H6NO+ 1 72.0444 -1.02
  77.0385 C6H5+ 1 77.0386 -0.72
  79.0415 C5H5N+ 1 79.0417 -1.6
  79.0542 C6H7+ 1 79.0542 -0.86
  89.0385 C7H5+ 1 89.0386 -0.64
  90.0336 C6H4N+ 1 90.0338 -2.87
  90.0464 C7H6+ 1 90.0464 -0.19
  91.0417 C6H5N+ 1 91.0417 0.62
  92.0256 C6H4O+ 2 92.0257 -0.63
  94.0412 C6H6O+ 2 94.0413 -1.06
  95.0491 C6H7O+ 2 95.0491 0.03
  103.0416 C7H5N+ 1 103.0417 -0.89
  103.0543 C8H7+ 1 103.0542 0.56
  104.0494 C7H6N+ 1 104.0495 -0.7
  105.0447 C6H5N2+ 1 105.0447 0.17
  105.0572 C7H7N+ 1 105.0573 -0.94
  108.0444 C6H6NO+ 2 108.0444 -0.22
  115.0417 C8H5N+ 1 115.0417 0.23
  116.0494 C8H6N+ 1 116.0495 -0.39
  117.0447 C7H5N2+ 1 117.0447 -0.46
  117.0572 C8H7N+ 1 117.0573 -0.74
  118.0529 C7H6N2+ 1 118.0525 3.13
  129.0447 C8H5N2+ 1 129.0447 -0.34
  130.0526 C8H6N2+ 1 130.0525 0.04
  131.0604 C8H7N2+ 1 131.0604 -0.17
  132.0681 C8H8N2+ 1 132.0682 -0.49
  134.0599 C8H8NO+ 2 134.06 -0.85
  144.0555 C8H6N3+ 2 144.0556 -0.84
  145.0634 C8H7N3+ 2 145.0634 -0.6
  146.0712 C8H8N3+ 2 146.0713 -0.58
  147.0554 C8H7N2O+ 1 147.0553 0.42
  158.0474 C9H6N2O+ 1 158.0475 -0.37
  158.0713 C9H8N3+ 2 158.0713 -0.12
  159.0665 C8H7N4+ 2 159.0665 -0.18
  160.0743 C8H8N4+ 2 160.0743 -0.16
  160.0994 C10H12N2+ 1 160.0995 -0.76
  161.0821 C8H9N4+ 2 161.0822 -0.71
  172.0871 C10H10N3+ 1 172.0869 1.18
  173.0947 C10H11N3+ 1 173.0947 -0.05
  187.0613 C9H7N4O+ 2 187.0614 -0.51
  205.0719 C9H9N4O2+ 1 205.072 -0.32
  233.1031 C11H13N4O2+ 1 233.1033 -0.83
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0386 8930.1 2
  62.0151 7313.9 1
  62.0236 12764.4 3
  63.0229 14080.1 3
  64.0307 5837.9 1
  66.0463 15064.6 3
  72.0443 4583.4 1
  77.0385 4884 1
  79.0415 21566.8 5
  79.0542 8232.2 2
  89.0385 3978630.5 999
  90.0336 5182.5 1
  90.0464 13273.3 3
  91.0417 9700.4 2
  92.0256 7346.5 1
  94.0412 7141.8 1
  95.0491 20925.4 5
  103.0416 37352.3 9
  103.0543 17513.9 4
  104.0494 417997.8 104
  105.0447 11981.4 3
  105.0572 29167.3 7
  108.0444 5816.9 1
  115.0417 5845.4 1
  116.0494 478247.1 120
  117.0447 29854.1 7
  117.0572 307823.1 77
  118.0529 6238.2 1
  129.0447 13343.1 3
  130.0526 266246.7 66
  131.0604 968277.3 243
  132.0681 1357470.8 340
  134.0599 218414.5 54
  144.0555 118987.6 29
  145.0634 2243764 563
  146.0712 11972.8 3
  147.0554 10901.6 2
  158.0474 38820.7 9
  158.0713 11328.9 2
  159.0665 1832321.2 460
  160.0743 117742.2 29
  160.0994 12625.4 3
  161.0821 3268314 820
  172.0871 4552.4 1
  173.0947 14972.9 3
  187.0613 1138294.4 285
  205.0719 174359.1 43
  233.1031 15105.9 3
//