ACCESSION: MSBNK-LCSB-LU112255
RECORD_TITLE: Milrinone; 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 1122
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 859
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 857
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Milrinone
CH$NAME: 6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9N3O
CH$EXACT_MASS: 211.0746
CH$SMILES: CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1
CH$IUPAC: InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
CH$LINK: CAS
78415-72-2
CH$LINK: CHEBI
50693
CH$LINK: KEGG
D00417
CH$LINK: PUBCHEM
CID:4197
CH$LINK: INCHIKEY
PZRHRDRVRGEVNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4052
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.062 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 210.0672
MS$FOCUSED_ION: PRECURSOR_M/Z 210.0673
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2567528.90625
MS$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$SPLASH: splash10-014i-2910000000-c68b420da815b318341d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.8
64.0192 C4H2N- 1 64.0193 -0.36
65.0145 C3HN2- 1 65.0145 0.16
65.9986 C3NO- 1 65.9985 0.23
90.035 C6H4N- 1 90.0349 0.32
91.0303 C5H3N2- 1 91.0302 0.94
92.0505 C6H6N- 1 92.0506 -0.85
93.0094 C4HN2O- 1 93.0094 0.02
102.0353 C7H4N- 1 102.0349 3.35
107.0251 C5H3N2O- 1 107.0251 0.47
116.0506 C8H6N- 1 116.0506 0.24
117.0458 C7H5N2- 1 117.0458 0.16
118.0299 C7H4NO- 1 118.0298 0.17
140.0377 C9H4N2- 1 140.038 -2.3
140.0507 C10H6N- 1 140.0506 0.95
141.0458 C9H5N2- 1 141.0458 0.12
143.0615 C9H7N2- 1 143.0615 -0.05
159.0564 C9H7N2O- 1 159.0564 0.18
165.0458 C11H5N2- 1 165.0458 -0.36
166.0411 C10H4N3- 2 166.0411 0.14
167.0615 C11H7N2- 1 167.0615 0.04
168.0567 C10H6N3- 2 168.0567 0.16
169.0405 C10H5N2O- 1 169.0407 -1.33
180.0567 C11H6N3- 1 180.0567 0.08
182.072 C11H8N3- 1 182.0724 -1.97
183.0564 C11H7N2O- 1 183.0564 0.34
194.036 C11H4N3O- 1 194.036 0.11
208.0519 C12H6N3O- 1 208.0516 1.29
210.0673 C12H8N3O- 1 210.0673 0.07
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0035 2951.9 9
64.0192 19088.1 63
65.0145 95562.3 318
65.9986 62470.9 208
90.035 52219.6 174
91.0303 7128.5 23
92.0505 9844.6 32
93.0094 5807 19
102.0353 2355.5 7
107.0251 30133.8 100
116.0506 73671.7 245
117.0458 79188.8 264
118.0299 31925.3 106
140.0377 2453.6 8
140.0507 6526.4 21
141.0458 99217 330
143.0615 71507.9 238
159.0564 5067.1 16
165.0458 3847.1 12
166.0411 299492.9 999
167.0615 220443.2 735
168.0567 35559.8 118
169.0405 5109.4 17
180.0567 3430.6 11
182.072 13703.9 45
183.0564 11932.5 39
194.036 41025.8 136
208.0519 13101.3 43
210.0673 121607 405
//
