ACCESSION: MSBNK-LCSB-LU112256
RECORD_TITLE: Milrinone; 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 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 869
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 865
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.062 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3162916.568115
MS$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$SPLASH: splash10-014i-3900000000-ab663f43e8a01c10d4f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.19
64.0193 C4H2N- 1 64.0193 -0.24
65.0145 C3HN2- 1 65.0145 0.27
65.9985 C3NO- 1 65.9985 0.12
90.0349 C6H4N- 1 90.0349 0.15
91.0301 C5H3N2- 1 91.0302 -0.82
92.0506 C6H6N- 1 92.0506 0.39
93.0093 C4HN2O- 1 93.0094 -1.38
102.0349 C7H4N- 1 102.0349 -0.09
107.0251 C5H3N2O- 1 107.0251 -0.24
116.0506 C8H6N- 1 116.0506 0.11
117.0458 C7H5N2- 1 117.0458 0.1
118.0298 C7H4NO- 1 118.0298 -0.47
133.0408 C7H5N2O- 1 133.0407 0.13
140.038 C9H4N2- 1 140.038 0.32
140.0506 C10H6N- 1 140.0506 0.3
141.0458 C9H5N2- 1 141.0458 0.12
143.0614 C9H7N2- 1 143.0615 -0.69
165.0456 C11H5N2- 1 165.0458 -1.37
166.041 C10H4N3- 2 166.0411 -0.14
167.0614 C11H7N2- 1 167.0615 -0.14
168.0569 C10H6N3- 2 168.0567 0.98
169.0409 C10H5N2O- 1 169.0407 1.2
180.0567 C11H6N3- 1 180.0567 -0.34
182.0721 C11H8N3- 1 182.0724 -1.72
183.0564 C11H7N2O- 1 183.0564 0.01
194.0359 C11H4N3O- 1 194.036 -0.21
208.0519 C12H6N3O- 1 208.0516 1.29
210.0673 C12H8N3O- 1 210.0673 -0.15
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0035 9263.4 19
64.0193 32999 69
65.0145 121577.4 254
65.9985 74947.3 157
90.0349 108012.8 226
91.0301 4862.2 10
92.0506 11716.2 24
93.0093 6471.5 13
102.0349 5140.9 10
107.0251 14987.9 31
116.0506 98238.7 205
117.0458 97665.7 204
118.0298 27594.2 57
133.0408 3187.5 6
140.038 4226 8
140.0506 10996.9 23
141.0458 109651.8 229
143.0614 25768.4 54
165.0456 8280.8 17
166.041 476711.8 999
167.0614 118436.4 248
168.0569 14906.8 31
169.0409 2443.5 5
180.0567 8853.5 18
182.0721 6309.8 13
183.0564 4743.1 9
194.0359 38435.5 80
208.0519 12078.7 25
210.0673 23378.8 48
//
