ACCESSION: MSBNK-LCSB-LU112205
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1580
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1578
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.084 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 7026869.1875
MS$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$SPLASH: splash10-0006-0910000000-1ab7b9135fad7a6da711
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.7
53.0387 C4H5+ 1 53.0386 1.47
54.0338 C3H4N+ 1 54.0338 0.43
63.0229 C5H3+ 1 63.0229 -0.48
64.0181 C4H2N+ 1 64.0182 -1.52
65.0385 C5H5+ 1 65.0386 -1.49
67.0416 C4H5N+ 1 67.0417 -0.62
68.0129 C3H2NO+ 1 68.0131 -2.35
78.0338 C5H4N+ 1 78.0338 -0.36
79.0416 C5H5N+ 1 79.0417 -0.79
80.0493 C5H6N+ 1 80.0495 -1.77
89.0385 C7H5+ 1 89.0386 -0.46
90.0339 C6H4N+ 1 90.0338 0.45
91.0541 C7H7+ 1 91.0542 -1.41
92.0494 C6H6N+ 1 92.0495 -0.52
93.0573 C6H7N+ 1 93.0573 -0.09
94.0652 C6H8N+ 1 94.0651 0.26
95.0491 C6H7O+ 2 95.0491 -0.78
95.0604 C5H7N2+ 1 95.0604 0.72
96.0444 C5H6NO+ 1 96.0444 -0.31
102.0464 C8H6+ 1 102.0464 0.07
103.0542 C8H7+ 1 103.0542 -0.49
104.0494 C7H6N+ 1 104.0495 -0.56
105.0447 C6H5N2+ 1 105.0447 -0.42
105.0572 C7H7N+ 1 105.0573 -1.03
106.0649 C7H8N+ 1 106.0651 -2.56
107.0603 C6H7N2+ 1 107.0604 -0.9
110.06 C6H8NO+ 1 110.06 -0.5
113.0385 C9H5+ 1 113.0386 -0.42
114.0338 C8H4N+ 1 114.0338 0.18
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.34
117.0572 C8H7N+ 1 117.0573 -0.63
118.0286 C7H4NO+ 1 118.0287 -1.35
118.0526 C7H6N2+ 1 118.0525 0.09
118.065 C8H8N+ 1 118.0651 -0.71
119.0239 C6H3N2O+ 1 119.024 -0.58
119.0605 C7H7N2+ 1 119.0604 0.89
120.0444 C7H6NO+ 1 120.0444 -0.18
120.0808 C8H10N+ 1 120.0808 0.32
127.0418 C9H5N+ 1 127.0417 1.42
128.0494 C9H6N+ 1 128.0495 -0.6
129.0446 C8H5N2+ 1 129.0447 -0.79
129.0572 C9H7N+ 1 129.0573 -1.05
130.0651 C9H8N+ 1 130.0651 -0.31
131.0606 C8H7N2+ 1 131.0604 1.48
131.0729 C9H9N+ 1 131.073 -0.41
132.0444 C8H6NO+ 1 132.0444 0.37
132.0683 C8H8N2+ 1 132.0682 0.56
132.0807 C9H10N+ 1 132.0808 -0.73
133.0757 C8H9N2+ 1 133.076 -2.29
134.06 C8H8NO+ 1 134.06 -0.5
135.0551 C7H7N2O+ 1 135.0553 -1.47
139.0412 C10H5N+ 1 139.0417 -3.2
140.0494 C10H6N+ 1 140.0495 -0.33
141.0446 C9H5N2+ 1 141.0447 -0.61
141.0572 C10H7N+ 1 141.0573 -0.63
142.0526 C9H6N2+ 1 142.0525 0.06
142.065 C10H8N+ 1 142.0651 -0.6
143.0603 C9H7N2+ 1 143.0604 -0.23
144.0445 C9H6NO+ 1 144.0444 0.68
144.0556 C8H6N3+ 2 144.0556 -0.51
144.0681 C9H8N2+ 1 144.0682 -0.53
145.0759 C9H9N2+ 1 145.076 -0.71
146.0601 C9H8NO+ 1 146.06 0.19
146.0838 C9H10N2+ 1 146.0838 -0.48
148.0751 C9H10NO+ 1 148.0757 -3.79
152.0491 C11H6N+ 1 152.0495 -2.57
153.0445 C10H5N2+ 1 153.0447 -1.41
154.0525 C10H6N2+ 1 154.0525 -0.49
155.0603 C10H7N2+ 1 155.0604 -0.66
156.0681 C10H8N2+ 1 156.0682 -0.73
157.076 C10H9N2+ 1 157.076 -0.32
158.06 C10H8NO+ 1 158.06 -0.35
159.0552 C9H7N2O+ 1 159.0553 -0.79
160.0757 C10H10NO+ 1 160.0757 -0.12
165.0448 C11H5N2+ 1 165.0447 0.48
166.0525 C11H6N2+ 1 166.0525 -0.05
167.0603 C11H7N2+ 1 167.0604 -0.22
168.0556 C10H6N3+ 2 168.0556 -0.36
168.0681 C11H8N2+ 1 168.0682 -0.65
169.0633 C10H7N3+ 2 169.0634 -0.79
169.0759 C11H9N2+ 1 169.076 -0.72
170.0475 C10H6N2O+ 1 170.0475 0.16
170.06 C11H8NO+ 1 170.06 -0.4
170.0711 C10H8N3+ 2 170.0713 -1.22
171.0552 C10H7N2O+ 1 171.0553 -0.63
177.0447 C12H5N2+ 1 177.0447 0.13
180.0548 C11H6N3+ 1 180.0556 -4.47
182.0715 C11H8N3+ 1 182.0713 1.24
183.0553 C11H7N2O+ 1 183.0553 0.11
183.0791 C11H9N3+ 1 183.0791 0.08
184.0869 C11H10N3+ 1 184.0869 -0.14
185.0709 C11H9N2O+ 1 185.0709 -0.01
192.0559 C12H6N3+ 1 192.0556 1.45
193.0634 C12H7N3+ 1 193.0634 -0.03
194.0712 C12H8N3+ 1 194.0713 -0.24
195.0552 C12H7N2O+ 1 195.0553 -0.26
196.0503 C11H6N3O+ 1 196.0505 -1.39
197.0585 C11H7N3O+ 1 197.0584 0.66
210.0661 C12H8N3O+ 1 210.0662 -0.37
211.0739 C12H9N3O+ 1 211.074 -0.41
212.0817 C12H10N3O+ 1 212.0818 -0.67
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
52.0183 3898.1 3
53.0387 4067 3
54.0338 15858.2 14
63.0229 7688.2 6
64.0181 4669.4 4
65.0385 10203.9 9
67.0416 3725.2 3
68.0129 4185.3 3
78.0338 18628.2 16
79.0416 24114 21
80.0493 33756 30
89.0385 53763.4 48
90.0339 7072.4 6
91.0541 13143.2 11
92.0494 32212.8 29
93.0573 61779.4 55
94.0652 24116.9 21
95.0491 3878.9 3
95.0604 15584.9 14
96.0444 23201.8 21
102.0464 4907.9 4
103.0542 18489.6 16
104.0494 529672.8 479
105.0447 22581.5 20
105.0572 13558.6 12
106.0649 4066.9 3
107.0603 7117.9 6
110.06 4028.1 3
113.0385 10055 9
114.0338 4918.5 4
115.0542 134687.9 122
116.0494 376338.9 340
117.0572 164596.3 149
118.0286 7394.5 6
118.0526 11544.4 10
118.065 91054.4 82
119.0239 11837.7 10
119.0605 12771.8 11
120.0444 11839.9 10
120.0808 6084.8 5
127.0418 5318 4
128.0494 22978.6 20
129.0446 12549.2 11
129.0572 35476.2 32
130.0651 248038.1 224
131.0606 21141.1 19
131.0729 60762.3 55
132.0444 16306.8 14
132.0683 8798.9 7
132.0807 19935.9 18
133.0757 4463.3 4
134.06 115916.6 105
135.0551 2838.4 2
139.0412 3373 3
140.0494 999332.6 905
141.0446 13788.5 12
141.0572 22794.6 20
142.0526 434132.9 393
142.065 110921.8 100
143.0603 858555.8 777
144.0445 12429.8 11
144.0556 29517.1 26
144.0681 13658.6 12
145.0759 72549.4 65
146.0601 9461.9 8
146.0838 26389.5 23
148.0751 2660.8 2
152.0491 6236.3 5
153.0445 6750.8 6
154.0525 7607.2 6
155.0603 44358.2 40
156.0681 57508.9 52
157.076 216833.6 196
158.06 67328.8 60
159.0552 39881.4 36
160.0757 7303.2 6
165.0448 12203.6 11
166.0525 113219.4 102
167.0603 751121.5 680
168.0556 57229.3 51
168.0681 208167.2 188
169.0633 204820.4 185
169.0759 173844.7 157
170.0475 4957.7 4
170.06 10224.2 9
170.0711 15390.8 13
171.0552 102001.3 92
177.0447 11602.3 10
180.0548 3145.1 2
182.0715 35839.7 32
183.0553 7792.7 7
183.0791 74133.3 67
184.0869 531610.3 481
185.0709 122603 111
192.0559 6911.5 6
193.0634 249904.9 226
194.0712 296984.1 269
195.0552 90942.5 82
196.0503 4453.5 4
197.0585 16141.2 14
210.0661 54188.9 49
211.0739 8637.4 7
212.0817 1102793.8 999
//
