ACCESSION: MSBNK-LCSB-LU127602
RECORD_TITLE: Todralazine; LC-ESI-QFT; MS2; CE: 30; 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 4777
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17339657
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$SPLASH: splash10-06si-0890000000-3c339c0676847ffd9ff2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0385 C7H5+ 1 89.0386 -1.33
  103.0417 C7H5N+ 1 103.0417 0.96
  104.0495 C7H6N+ 1 104.0495 0.4
  116.0494 C8H6N+ 1 116.0495 -0.52
  131.0602 C8H7N2+ 1 131.0604 -0.98
  132.0681 C8H8N2+ 1 132.0682 -0.61
  134.0599 C8H8NO+ 2 134.06 -0.74
  144.0554 C8H6N3+ 2 144.0556 -1.26
  145.0633 C8H7N3+ 2 145.0634 -1.34
  146.0715 C8H8N3+ 2 146.0713 1.51
  158.0474 C9H6N2O+ 1 158.0475 -0.28
  159.0665 C8H7N4+ 2 159.0665 -0.18
  160.0743 C8H8N4+ 2 160.0743 -0.54
  160.0995 C10H12N2+ 1 160.0995 0
  161.082 C8H9N4+ 2 161.0822 -0.8
  173.0948 C10H11N3+ 1 173.0947 0.04
  187.0613 C9H7N4O+ 2 187.0614 -0.59
  189.1133 C10H13N4+ 1 189.1135 -0.82
  205.0719 C9H9N4O2+ 1 205.072 -0.62
  233.1031 C11H13N4O2+ 1 233.1033 -0.76
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  89.0385 195655.4 36
  103.0417 7361.8 1
  104.0495 6395.9 1
  116.0494 68172.1 12
  131.0602 99672.7 18
  132.0681 216627.9 39
  134.0599 49832.3 9
  144.0554 11901.5 2
  145.0633 97743.7 17
  146.0715 5561.1 1
  158.0474 13452.4 2
  159.0665 450880.2 83
  160.0743 49254.5 9
  160.0995 85711.6 15
  161.082 3952679 727
  173.0948 24948.5 4
  187.0613 2543893.8 468
  189.1133 121737.4 22
  205.0719 3141497.2 578
  233.1031 5426651.5 999
//