ACCESSION: MSBNK-LCSB-LU127605
RECORD_TITLE: Todralazine; 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 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 4752
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4751
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 19577991.40625
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$SPLASH: splash10-000i-5900000000-fa4662ce10c823ca14b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0308 C4H4+ 1 52.0308 0.09
  53.0385 C4H5+ 1 53.0386 -0.6
  54.0338 C3H4N+ 1 54.0338 -1.01
  54.0464 C4H6+ 1 54.0464 0.14
  55.0417 C3H5N+ 1 55.0417 0.23
  62.0236 CH4NO2+ 1 62.0237 -0.4
  63.0229 C5H3+ 1 63.0229 -1.16
  64.0308 C5H4+ 1 64.0308 0.3
  66.0463 C5H6+ 1 66.0464 -0.94
  72.0443 C3H6NO+ 1 72.0444 -0.8
  77.0385 C6H5+ 1 77.0386 -0.82
  79.0416 C5H5N+ 1 79.0417 -0.54
  79.0542 C6H7+ 1 79.0542 -0.38
  81.0334 C5H5O+ 1 81.0335 -1.36
  89.0385 C7H5+ 1 89.0386 -0.47
  90.0338 C6H4N+ 1 90.0338 -0.84
  90.0464 C7H6+ 1 90.0464 -0.44
  91.0416 C6H5N+ 1 91.0417 -0.05
  92.0257 C6H4O+ 2 92.0257 0.03
  92.0369 C5H4N2+ 1 92.0369 -0.49
  94.0412 C6H6O+ 2 94.0413 -1.14
  95.0365 C5H5NO+ 2 95.0366 -1.06
  95.0491 C6H7O+ 2 95.0491 -0.05
  97.0524 C5H7NO+ 1 97.0522 1.77
  103.0416 C7H5N+ 1 103.0417 -0.22
  103.054 C8H7+ 1 103.0542 -2.62
  104.0494 C7H6N+ 1 104.0495 -0.4
  105.0447 C6H5N2+ 1 105.0447 0.03
  105.0572 C7H7N+ 1 105.0573 -0.8
  108.0444 C6H6NO+ 2 108.0444 0.06
  110.0362 C6H6O2+ 2 110.0362 0.05
  111.0315 C5H5NO2+ 2 111.0315 0.46
  114.0339 C8H4N+ 1 114.0338 0.6
  115.0416 C8H5N+ 1 115.0417 -0.43
  116.0495 C8H6N+ 1 116.0495 0
  117.0448 C7H5N2+ 1 117.0447 0.65
  117.0572 C8H7N+ 1 117.0573 -0.48
  118.0525 C7H6N2+ 1 118.0525 -0.36
  120.0445 C7H6NO+ 2 120.0444 0.91
  129.0446 C8H5N2+ 1 129.0447 -0.69
  130.0526 C8H6N2+ 1 130.0525 0.16
  131.0604 C8H7N2+ 1 131.0604 -0.05
  132.0682 C8H8N2+ 1 132.0682 -0.38
  134.06 C8H8NO+ 2 134.06 -0.63
  135.0551 C7H7N2O+ 1 135.0553 -1.37
  144.0556 C8H6N3+ 2 144.0556 0.01
  145.0634 C8H7N3+ 2 145.0634 -0.5
  146.0709 C8H8N3+ 2 146.0713 -2.56
  147.0554 C8H7N2O+ 1 147.0553 1.04
  148.0505 C7H6N3O+ 2 148.0505 -0.58
  158.0477 C9H6N2O+ 1 158.0475 1.36
  158.0713 C9H8N3+ 2 158.0713 0.36
  159.0665 C8H7N4+ 2 159.0665 -0.18
  160.0743 C8H8N4+ 2 160.0743 -0.44
  161.0821 C8H9N4+ 2 161.0822 -0.42
  187.0614 C9H7N4O+ 2 187.0614 -0.42
  205.072 C9H9N4O2+ 1 205.072 0.2
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  52.0308 6598.6 1
  53.0385 23487 3
  54.0338 6109.9 1
  54.0464 12519.8 2
  55.0417 6940.6 1
  62.0236 12106.9 2
  63.0229 31437.3 5
  64.0308 17097.4 2
  66.0463 70740.6 11
  72.0443 7871.2 1
  77.0385 9234.1 1
  79.0416 132291 22
  79.0542 17179.4 2
  81.0334 19872.5 3
  89.0385 5932297.5 999
  90.0338 30106.3 5
  90.0464 128041.3 21
  91.0416 47968.4 8
  92.0257 47459.4 7
  92.0369 10962.6 1
  94.0412 23667 3
  95.0365 22795.6 3
  95.0491 81355.1 13
  97.0524 19813 3
  103.0416 137084.7 23
  103.054 19929.1 3
  104.0494 784560.5 132
  105.0447 36644.3 6
  105.0572 55406.3 9
  108.0444 13579.9 2
  110.0362 8623.4 1
  111.0315 14026 2
  114.0339 6092.2 1
  115.0416 17318.2 2
  116.0495 373155.3 62
  117.0448 61135.6 10
  117.0572 1209965.1 203
  118.0525 34884.1 5
  120.0445 6922.4 1
  129.0446 37899.3 6
  130.0526 580838.3 97
  131.0604 973487.5 163
  132.0682 1160918.2 195
  134.06 144002.7 24
  135.0551 15238.2 2
  144.0556 187406 31
  145.0634 2334578.8 393
  146.0709 8080.5 1
  147.0554 7524.5 1
  148.0505 7436 1
  158.0477 16284.7 2
  158.0713 7024.7 1
  159.0665 1031261.5 173
  160.0743 52316.2 8
  161.0821 934567.5 157
  187.0614 239845 40
  205.072 10409.1 1
//