ACCESSION: MSBNK-LCSB-LU112204
RECORD_TITLE: Milrinone; LC-ESI-QFT; MS2; CE: 60; 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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1589
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1588
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 60
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$CHROMATOGRAPHY: RETENTION_TIME 3.084 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0818
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8675478.46875
MS$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$SPLASH: splash10-03di-0960000000-ca5cb43a85df2892b9f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -1.33
65.0385 C5H5+ 1 65.0386 -0.79
78.0337 C5H4N+ 1 78.0338 -1.43
79.0417 C5H5N+ 1 79.0417 0.37
80.0494 C5H6N+ 1 80.0495 -1.39
89.0385 C7H5+ 1 89.0386 -0.63
92.0494 C6H6N+ 1 92.0495 -0.6
93.0573 C6H7N+ 1 93.0573 0
94.0651 C6H8N+ 1 94.0651 -0.47
95.0603 C5H7N2+ 1 95.0604 -0.89
96.0443 C5H6NO+ 1 96.0444 -1.18
104.0494 C7H6N+ 1 104.0495 -0.64
105.0447 C6H5N2+ 1 105.0447 -0.71
105.0571 C7H7N+ 1 105.0573 -2.04
107.0605 C6H7N2+ 1 107.0604 1.24
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.47
117.0572 C8H7N+ 1 117.0573 -0.5
118.065 C8H8N+ 1 118.0651 -0.78
119.0238 C6H3N2O+ 1 119.024 -1.6
119.0603 C7H7N2+ 1 119.0604 -0.84
120.0443 C7H6NO+ 1 120.0444 -0.88
128.0495 C9H6N+ 1 128.0495 -0.12
129.0446 C8H5N2+ 1 129.0447 -0.79
129.0572 C9H7N+ 1 129.0573 -1.17
130.0651 C9H8N+ 1 130.0651 -0.31
131.0604 C8H7N2+ 1 131.0604 0.2
131.0729 C9H9N+ 1 131.073 -0.18
132.0444 C8H6NO+ 1 132.0444 -0.2
132.0807 C9H10N+ 1 132.0808 -0.5
133.0761 C8H9N2+ 1 133.076 0.23
134.06 C8H8NO+ 1 134.06 -0.62
140.0494 C10H6N+ 1 140.0495 -0.43
141.0451 C9H5N2+ 1 141.0447 2.53
141.0571 C10H7N+ 1 141.0573 -1.28
142.0525 C9H6N2+ 1 142.0525 -0.04
142.0651 C10H8N+ 1 142.0651 -0.28
143.0603 C9H7N2+ 1 143.0604 -0.45
144.0447 C9H6NO+ 1 144.0444 1.95
144.0554 C8H6N3+ 2 144.0556 -1.36
144.0683 C9H8N2+ 1 144.0682 0.85
145.076 C9H9N2+ 1 145.076 -0.19
146.0838 C9H10N2+ 1 146.0838 -0.27
152.0496 C11H6N+ 1 152.0495 0.75
153.0446 C10H5N2+ 1 153.0447 -0.71
155.0604 C10H7N2+ 1 155.0604 -0.07
156.0681 C10H8N2+ 1 156.0682 -0.54
157.076 C10H9N2+ 1 157.076 -0.12
158.06 C10H8NO+ 1 158.06 -0.55
159.0553 C9H7N2O+ 1 159.0553 -0.22
160.0757 C10H10NO+ 1 160.0757 0.36
166.0524 C11H6N2+ 1 166.0525 -1.06
167.0603 C11H7N2+ 1 167.0604 -0.22
168.056 C10H6N3+ 2 168.0556 2.09
168.0681 C11H8N2+ 1 168.0682 -0.74
169.0634 C10H7N3+ 2 169.0634 -0.25
169.0759 C11H9N2+ 1 169.076 -0.54
170.0601 C11H8NO+ 1 170.06 0.59
170.0711 C10H8N3+ 2 170.0713 -1.22
171.0552 C10H7N2O+ 1 171.0553 -0.54
177.0448 C12H5N2+ 1 177.0447 0.64
182.0716 C11H8N3+ 1 182.0713 1.99
183.0552 C11H7N2O+ 1 183.0553 -0.72
183.079 C11H9N3+ 1 183.0791 -0.33
184.0869 C11H10N3+ 1 184.0869 -0.14
185.0709 C11H9N2O+ 1 185.0709 -0.17
192.055 C12H6N3+ 1 192.0556 -3
193.0635 C12H7N3+ 1 193.0634 0.05
194.0713 C12H8N3+ 1 194.0713 -0.08
195.0554 C12H7N2O+ 1 195.0553 0.37
197.0587 C11H7N3O+ 1 197.0584 1.82
210.0662 C12H8N3O+ 1 210.0662 -0.08
211.0741 C12H9N3O+ 1 211.074 0.53
212.0817 C12H10N3O+ 1 212.0818 -0.67
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
54.0338 8956.2 2
65.0385 4467.4 1
78.0337 7904.5 2
79.0417 6348.6 1
80.0494 16392 4
89.0385 4367.4 1
92.0494 8246.1 2
93.0573 19513.6 5
94.0651 14010.1 3
95.0603 5652.4 1
96.0443 11745.3 3
104.0494 225389.3 61
105.0447 10414 2
105.0571 4387.6 1
107.0605 4221 1
115.0542 42044.5 11
116.0494 116968 31
117.0572 65736.9 17
118.065 40033.6 10
119.0238 5465.3 1
119.0603 5670.3 1
120.0443 7347.5 1
128.0495 6301.9 1
129.0446 4897.7 1
129.0572 10611.6 2
130.0651 109687.7 29
131.0604 7979.2 2
131.0729 85091.4 23
132.0444 8245.8 2
132.0807 51921.6 14
133.0761 4382.4 1
134.06 49003.8 13
140.0494 381836.2 103
141.0451 3785.9 1
141.0571 3920.3 1
142.0525 132418 35
142.0651 66532.5 18
143.0603 515244.1 139
144.0447 4283.3 1
144.0554 11188.4 3
144.0683 10826.8 2
145.076 47649.6 12
146.0838 25262.4 6
152.0496 4659.4 1
153.0446 4025.1 1
155.0604 16248.7 4
156.0681 24741.4 6
157.076 187875.8 50
158.06 23062.8 6
159.0553 12576 3
160.0757 7154.9 1
166.0524 19879.3 5
167.0603 639888.7 173
168.056 15748.4 4
168.0681 85146.9 23
169.0634 127864 34
169.0759 191253.3 51
170.0601 9094 2
170.0711 16921.6 4
171.0552 106911.1 28
177.0448 5923.2 1
182.0716 11700.3 3
183.0552 4334.7 1
183.079 51849.6 14
184.0869 847117 229
185.0709 151905.7 41
192.055 5234.4 1
193.0635 143359.5 38
194.0713 598537.4 162
195.0554 103998.1 28
197.0587 16004.7 4
210.0662 36609.1 9
211.0741 9694 2
212.0817 3689191.8 999
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