ACCESSION: MSBNK-LCSB-LU112253
RECORD_TITLE: Milrinone; 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 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 861
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 858
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.062 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 1877767.11792
MS$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$SPLASH: splash10-03di-0290000000-785e3e54e63e7661fb9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.08
65.9985 C3NO- 1 65.9985 -0.69
90.0348 C6H4N- 1 90.0349 -1.04
91.0301 C5H3N2- 1 91.0302 -1.24
93.0095 C4HN2O- 1 93.0094 0.43
107.0251 C5H3N2O- 1 107.0251 0.4
116.0505 C8H6N- 1 116.0506 -0.29
117.0458 C7H5N2- 1 117.0458 -0.23
118.0297 C7H4NO- 1 118.0298 -1.18
141.0459 C9H5N2- 1 141.0458 0.77
143.0615 C9H7N2- 1 143.0615 0.05
159.0566 C9H7N2O- 1 159.0564 1.33
166.041 C10H4N3- 2 166.0411 -0.32
167.0615 C11H7N2- 1 167.0615 0.04
168.0567 C10H6N3- 2 168.0567 0.07
169.041 C10H5N2O- 1 169.0407 1.65
182.0723 C11H8N3- 1 182.0724 -0.3
183.0563 C11H7N2O- 1 183.0564 -0.66
194.0359 C11H4N3O- 1 194.036 -0.36
208.0514 C12H6N3O- 1 208.0516 -1.35
210.0673 C12H8N3O- 1 210.0673 0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0145 12573.9 8
65.9985 25267.1 16
90.0348 2817.3 1
91.0301 2078.6 1
93.0095 4014.1 2
107.0251 23766.9 15
116.0505 4842.6 3
117.0458 13786.2 9
118.0297 11539.7 7
141.0459 22482.5 14
143.0615 95110.5 62
159.0566 5867.9 3
166.041 39869.6 26
167.0615 151341.5 99
168.0567 23111.5 15
169.041 2998.4 1
182.0723 8336.5 5
183.0563 13610.1 8
194.0359 14618.2 9
208.0514 5854.8 3
210.0673 1522046 999
//
