ACCESSION: MSBNK-LCSB-LU112203
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 1605
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1603
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.078 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0818
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8329634.9375
MS$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$SPLASH: splash10-03di-0290000000-edc26f3bc7d99a591ada
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
104.0494 C7H6N+ 1 104.0495 -1.06
116.0494 C8H6N+ 1 116.0495 -0.47
117.057 C8H7N+ 1 117.0573 -2.25
118.065 C8H8N+ 1 118.0651 -1.09
130.0651 C9H8N+ 1 130.0651 0.05
131.073 C9H9N+ 1 131.073 0.3
132.0808 C9H10N+ 1 132.0808 -0.02
140.0495 C10H6N+ 1 140.0495 0.33
142.0519 C9H6N2+ 1 142.0525 -4.35
142.0653 C10H8N+ 1 142.0651 1
143.0604 C9H7N2+ 1 143.0604 0.28
157.0761 C10H9N2+ 1 157.076 0.36
167.0604 C11H7N2+ 1 167.0604 0.11
168.0682 C11H8N2+ 1 168.0682 -0.15
169.0639 C10H7N3+ 2 169.0634 2.41
169.0759 C11H9N2+ 1 169.076 -0.76
171.0553 C10H7N2O+ 1 171.0553 0.04
183.0788 C11H9N3+ 1 183.0791 -1.72
184.0869 C11H10N3+ 1 184.0869 0.13
185.0711 C11H9N2O+ 1 185.0709 0.76
193.0639 C12H7N3+ 1 193.0634 2.35
194.0713 C12H8N3+ 1 194.0713 0.24
195.0554 C12H7N2O+ 1 195.0553 0.53
210.0664 C12H8N3O+ 1 210.0662 0.88
212.0817 C12H10N3O+ 1 212.0818 -0.5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
104.0494 35270.9 4
116.0494 19347.4 2
117.057 10963.3 1
118.065 8598 1
130.0651 20454.8 2
131.073 43709.6 5
132.0808 34256.5 4
140.0495 46802 5
142.0519 12617.2 1
142.0653 10018.6 1
143.0604 94467.9 11
157.0761 59631.6 7
167.0604 169081.7 21
168.0682 10969.3 1
169.0639 31507.4 3
169.0759 63657.6 7
171.0553 35918.6 4
183.0788 13779 1
184.0869 571782.2 71
185.0711 53637.1 6
193.0639 23615 2
194.0713 433990.3 54
195.0554 37481.6 4
210.0664 8622.2 1
212.0817 7951578 999
//
