ACCESSION: MSBNK-LCSB-LU127603
RECORD_TITLE: Todralazine; LC-ESI-QFT; MS2; CE: 45; 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 4772
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4769
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 14906427
MS$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$SPLASH: splash10-03dr-0910000000-7191bb1390384c8ed041
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0237 CH4NO2+ 1 62.0237 -0.03
89.0386 C7H5+ 1 89.0386 -0.3
103.0418 C7H5N+ 1 103.0417 1.7
104.0494 C7H6N+ 1 104.0495 -0.26
116.0495 C8H6N+ 1 116.0495 -0.06
117.0572 C8H7N+ 1 117.0573 -0.74
130.0525 C8H6N2+ 1 130.0525 -0.31
131.0604 C8H7N2+ 1 131.0604 0.18
132.0682 C8H8N2+ 1 132.0682 -0.03
134.06 C8H8NO+ 2 134.06 -0.4
144.0557 C8H6N3+ 2 144.0556 0.22
145.0634 C8H7N3+ 2 145.0634 -0.18
146.0712 C8H8N3+ 2 146.0713 -0.37
147.0551 C8H7N2O+ 1 147.0553 -1.45
158.0476 C9H6N2O+ 1 158.0475 0.98
159.0666 C8H7N4+ 2 159.0665 0.59
160.0745 C8H8N4+ 2 160.0743 0.8
160.0994 C10H12N2+ 1 160.0995 -0.57
161.0821 C8H9N4+ 2 161.0822 -0.42
173.0224 C8H3N3O2+ 1 173.022 2.61
173.0947 C10H11N3+ 1 173.0947 -0.22
187.0614 C9H7N4O+ 2 187.0614 -0.18
189.1134 C10H13N4+ 1 189.1135 -0.18
205.072 C9H9N4O2+ 1 205.072 -0.02
233.1033 C11H13N4O2+ 1 233.1033 -0.04
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
62.0237 8902 1
89.0386 1308139 228
103.0418 8456 1
104.0494 85263.3 14
116.0495 304912.8 53
117.0572 22019.9 3
130.0525 28080.1 4
131.0604 545168.7 95
132.0682 852384.6 148
134.06 184782.1 32
144.0557 53049.9 9
145.0634 838742.9 146
146.0712 9621.6 1
147.0551 6587.7 1
158.0476 31447.9 5
159.0666 1421886.9 248
160.0745 111560.1 19
160.0994 52776.8 9
161.0821 5723514.5 999
173.0224 6880.3 1
173.0947 34908.6 6
187.0614 2760116 481
189.1134 27773.7 4
205.072 1241807.8 216
233.1033 476690.2 83
//
