ACCESSION: MSBNK-LCSB-LU127606
RECORD_TITLE: Todralazine; LC-ESI-QFT; MS2; CE: 90; 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 4755
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4753
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 23327182.53125
MS$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$SPLASH: splash10-000i-9800000000-faeb1a7cd614003b6d55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0308 C4H4+ 1 52.0308 0.61
53.0386 C4H5+ 1 53.0386 0.91
54.0339 C3H4N+ 1 54.0338 0.83
54.0464 C4H6+ 1 54.0464 -0.21
55.0417 C3H5N+ 1 55.0417 0.85
62.0151 C5H2+ 1 62.0151 -0.08
62.0236 CH4NO2+ 1 62.0237 -0.09
63.0229 C5H3+ 1 63.0229 -0.25
64.0307 C5H4+ 1 64.0308 -0.3
65.0259 C4H3N+ 1 65.026 -0.88
65.0386 C5H5+ 1 65.0386 0.25
66.0464 C5H6+ 1 66.0464 -0.48
68.0256 C4H4O+ 1 68.0257 -0.5
76.0307 C6H4+ 1 76.0308 -0.33
77.0384 C6H5+ 1 77.0386 -1.71
78.0464 C6H6+ 1 78.0464 0.53
79.0416 C5H5N+ 1 79.0417 -0.25
79.0543 C6H7+ 1 79.0542 0.39
80.0495 C5H6N+ 1 80.0495 0.6
81.0334 C5H5O+ 1 81.0335 -0.89
88.0309 C7H4+ 1 88.0308 1.33
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 0.26
90.0464 C7H6+ 1 90.0464 -0.19
91.0417 C6H5N+ 1 91.0417 0.12
91.0542 C7H7+ 1 91.0542 0.17
92.0256 C6H4O+ 2 92.0257 -0.55
92.0369 C5H4N2+ 1 92.0369 0
94.0413 C6H6O+ 2 94.0413 -0.25
95.0365 C5H5NO+ 2 95.0366 -0.42
95.0491 C6H7O+ 2 95.0491 -0.13
96.0443 C5H6NO+ 2 96.0444 -0.78
97.0522 C5H7NO+ 2 97.0522 0.12
103.0416 C7H5N+ 1 103.0417 -0.07
104.0494 C7H6N+ 1 104.0495 -0.26
105.0448 C6H5N2+ 1 105.0447 0.68
105.0572 C7H7N+ 1 105.0573 -0.58
108.0444 C6H6NO+ 2 108.0444 0.34
110.0363 C6H6O2+ 2 110.0362 0.33
111.0315 C5H5NO2+ 2 111.0315 -0.09
114.0339 C8H4N+ 1 114.0338 0.47
115.0416 C8H5N+ 1 115.0417 -0.16
116.0495 C8H6N+ 1 116.0495 0.2
117.0573 C8H7N+ 1 117.0573 -0.29
118.0525 C7H6N2+ 1 118.0525 -0.55
119.0604 C7H7N2+ 1 119.0604 0.06
120.0207 C7H4O2+ 2 120.0206 0.95
120.0443 C7H6NO+ 2 120.0444 -0.49
121.0285 C7H5O2+ 2 121.0284 1.1
129.0447 C8H5N2+ 1 129.0447 0.14
130.0526 C8H6N2+ 1 130.0525 0.16
131.0604 C8H7N2+ 1 131.0604 0.06
132.0682 C8H8N2+ 1 132.0682 -0.03
133.0391 C7H5N2O+ 1 133.0396 -3.84
134.0599 C8H8NO+ 2 134.06 -1.08
135.0314 C7H5NO2+ 2 135.0315 -0.42
135.0553 C7H7N2O+ 1 135.0553 -0.13
144.0556 C8H6N3+ 2 144.0556 0.11
145.0634 C8H7N3+ 2 145.0634 -0.18
147.0551 C8H7N2O+ 1 147.0553 -1.35
148.0505 C7H6N3O+ 2 148.0505 -0.27
159.0665 C8H7N4+ 2 159.0665 0.11
160.0745 C8H8N4+ 2 160.0743 0.8
161.0821 C8H9N4+ 2 161.0822 -0.52
187.0614 C9H7N4O+ 2 187.0614 0.07
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
52.0308 9948.1 1
53.0386 52048.4 8
54.0339 8047.9 1
54.0464 25233.5 3
55.0417 7453.6 1
62.0151 12532.3 1
62.0236 11647.4 1
63.0229 104564.2 16
64.0307 54188.4 8
65.0259 9066.6 1
65.0386 6675 1
66.0464 169637.9 26
68.0256 12837.2 1
76.0307 15957.7 2
77.0384 24416 3
78.0464 12202.6 1
79.0416 328542.5 50
79.0543 20286.1 3
80.0495 15190.5 2
81.0334 31144.5 4
88.0309 9758.5 1
89.0386 6496744 999
90.0338 57331.8 8
90.0464 488047.5 75
91.0417 101953.9 15
91.0542 8153.9 1
92.0256 80899.7 12
92.0369 30894.5 4
94.0413 34207.8 5
95.0365 53949.4 8
95.0491 142860.6 21
96.0443 9985.7 1
97.0522 37539.8 5
103.0416 386537.5 59
104.0494 899598.1 138
105.0448 57115.4 8
105.0572 73970.6 11
108.0444 17938.8 2
110.0363 14765.2 2
111.0315 29270.1 4
114.0339 13162.3 2
115.0416 29150.9 4
116.0495 295637.9 45
117.0573 1915982.2 294
118.0525 84559.8 13
119.0604 8482.7 1
120.0207 6626.2 1
120.0443 11593.1 1
121.0285 15661.3 2
129.0447 87033.6 13
130.0526 498425.7 76
131.0604 700941.8 107
132.0682 606568.9 93
133.0391 6907.6 1
134.0599 49448.5 7
135.0314 26240.3 4
135.0553 15299.2 2
144.0556 283183.5 43
145.0634 1349923.2 207
147.0551 9742.4 1
148.0505 8974 1
159.0665 327414.9 50
160.0745 17304.7 2
161.0821 180739.1 27
187.0614 36894.3 5
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