ACCESSION: MSBNK-LCSB-LU112206
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1584
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1582
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.084 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8489006.8125
MS$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$SPLASH: splash10-00kf-0900000000-0a2bd7784041d2969182
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.08
53.0386 C4H5+ 1 53.0386 0.1
54.0338 C3H4N+ 1 54.0338 0.22
63.0229 C5H3+ 1 63.0229 -1.08
64.0182 C4H2N+ 1 64.0182 -0.21
65.0385 C5H5+ 1 65.0386 -0.79
67.0416 C4H5N+ 1 67.0417 -0.4
68.0131 C3H2NO+ 1 68.0131 0.68
78.0338 C5H4N+ 1 78.0338 -0.65
79.0416 C5H5N+ 1 79.0417 -0.79
80.0494 C5H6N+ 1 80.0495 -0.53
89.0385 C7H5+ 1 89.0386 -0.46
90.0338 C6H4N+ 1 90.0338 0.11
91.0542 C7H7+ 1 91.0542 -0.32
92.0495 C6H6N+ 1 92.0495 -0.19
93.0573 C6H7N+ 1 93.0573 0.16
94.0652 C6H8N+ 1 94.0651 0.26
95.0491 C6H7O+ 2 95.0491 -0.45
95.0603 C5H7N2+ 1 95.0604 -0.32
96.0443 C5H6NO+ 1 96.0444 -0.47
102.0464 C8H6+ 1 102.0464 -0.45
103.0542 C8H7+ 1 103.0542 -0.12
104.0494 C7H6N+ 1 104.0495 -0.42
105.0447 C6H5N2+ 1 105.0447 0.16
105.0572 C7H7N+ 1 105.0573 -0.74
106.065 C7H8N+ 1 106.0651 -0.98
107.0602 C6H7N2+ 1 107.0604 -1.68
110.06 C6H8NO+ 1 110.06 -0.29
113.0386 C9H5+ 1 113.0386 -0.15
114.0338 C8H4N+ 1 114.0338 -0.35
115.0542 C9H7+ 1 115.0542 0.13
116.0495 C8H6N+ 1 116.0495 -0.14
117.0573 C8H7N+ 1 117.0573 -0.3
118.0286 C7H4NO+ 1 118.0287 -0.84
118.0526 C7H6N2+ 1 118.0525 0.15
118.065 C8H8N+ 1 118.0651 -0.84
119.0241 C6H3N2O+ 1 119.024 0.64
119.0602 C7H7N2+ 1 119.0604 -1.42
120.0445 C7H6NO+ 1 120.0444 0.52
120.0807 C8H10N+ 1 120.0808 -0.89
127.0417 C9H5N+ 1 127.0417 0.34
128.0494 C9H6N+ 1 128.0495 -0.36
129.0447 C8H5N2+ 1 129.0447 0.04
129.0572 C9H7N+ 1 129.0573 -0.46
130.0651 C9H8N+ 1 130.0651 0.04
131.0605 C8H7N2+ 1 131.0604 0.78
131.0729 C9H9N+ 1 131.073 -0.06
132.0444 C8H6NO+ 1 132.0444 0.03
132.0681 C8H8N2+ 1 132.0682 -0.71
132.0805 C9H10N+ 1 132.0808 -1.89
133.0757 C8H9N2+ 1 133.076 -2.63
134.06 C8H8NO+ 1 134.06 -0.27
135.0552 C7H7N2O+ 1 135.0553 -0.8
139.0414 C10H5N+ 1 139.0417 -1.78
140.0495 C10H6N+ 1 140.0495 -0.11
141.0446 C9H5N2+ 1 141.0447 -0.82
141.0572 C10H7N+ 1 141.0573 -0.52
142.0526 C9H6N2+ 1 142.0525 0.17
142.0649 C10H8N+ 1 142.0651 -1.46
143.0603 C9H7N2+ 1 143.0604 -0.23
144.0445 C9H6NO+ 1 144.0444 0.78
144.0556 C8H6N3+ 2 144.0556 -0.4
144.0681 C9H8N2+ 1 144.0682 -0.95
145.076 C9H9N2+ 1 145.076 -0.4
146.0599 C9H8NO+ 1 146.06 -0.86
146.0839 C9H10N2+ 1 146.0838 0.04
148.0757 C9H10NO+ 1 148.0757 0.13
152.0493 C11H6N+ 1 152.0495 -1.26
153.045 C10H5N2+ 1 153.0447 1.88
154.0523 C10H6N2+ 1 154.0525 -1.48
155.0604 C10H7N2+ 1 155.0604 -0.07
156.0681 C10H8N2+ 1 156.0682 -0.63
157.076 C10H9N2+ 1 157.076 -0.12
158.06 C10H8NO+ 1 158.06 -0.16
159.0553 C9H7N2O+ 1 159.0553 -0.22
160.0757 C10H10NO+ 1 160.0757 -0.12
165.0448 C11H5N2+ 1 165.0447 0.48
166.0526 C11H6N2+ 1 166.0525 0.04
167.0604 C11H7N2+ 1 167.0604 -0.03
168.0556 C10H6N3+ 2 168.0556 0
168.0681 C11H8N2+ 1 168.0682 -0.47
169.0634 C10H7N3+ 2 169.0634 -0.25
169.0759 C11H9N2+ 1 169.076 -0.45
170.047 C10H6N2O+ 1 170.0475 -2.8
170.0598 C11H8NO+ 1 170.06 -1.29
170.0716 C10H8N3+ 2 170.0713 1.83
171.0553 C10H7N2O+ 1 171.0553 -0.18
177.0446 C12H5N2+ 1 177.0447 -0.56
180.0548 C11H6N3+ 1 180.0556 -4.38
182.0713 C11H8N3+ 1 182.0713 -0.02
183.0551 C11H7N2O+ 1 183.0553 -0.8
183.0791 C11H9N3+ 1 183.0791 0.08
184.0869 C11H10N3+ 1 184.0869 -0.06
185.0709 C11H9N2O+ 1 185.0709 -0.42
192.0558 C12H6N3+ 1 192.0556 0.66
193.0635 C12H7N3+ 1 193.0634 0.21
194.0713 C12H8N3+ 1 194.0713 0
195.0552 C12H7N2O+ 1 195.0553 -0.34
196.0508 C11H6N3O+ 1 196.0505 1.26
197.0584 C11H7N3O+ 1 197.0584 0.2
210.0662 C12H8N3O+ 1 210.0662 0.14
211.0749 C12H9N3O+ 1 211.074 4.29
212.0818 C12H10N3O+ 1 212.0818 -0.38
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
52.0182 6690.1 4
53.0386 9951.1 7
54.0338 18913.5 13
63.0229 26681.9 19
64.0182 10853.6 7
65.0385 36271.9 26
67.0416 4693.9 3
68.0131 5140.4 3
78.0338 27861.4 20
79.0416 48537.3 34
80.0494 36685.7 26
89.0385 230048 165
90.0338 14783.9 10
91.0542 37679.3 27
92.0495 58607.2 42
93.0573 75250.4 54
94.0652 19936.4 14
95.0491 18184.4 13
95.0603 24239.9 17
96.0443 41760.8 30
102.0464 27830.8 20
103.0542 51147.8 36
104.0494 845503 608
105.0447 38645.3 27
105.0572 18074.1 12
106.065 8463.5 6
107.0602 5470.6 3
110.06 9822.4 7
113.0386 86165.9 61
114.0338 27956.9 20
115.0542 195903.7 140
116.0495 600779.2 432
117.0573 313220.1 225
118.0286 9776.5 7
118.0526 24121.4 17
118.065 114132.3 82
119.0241 11867.9 8
119.0602 11256.2 8
120.0445 17495.4 12
120.0807 5667.3 4
127.0417 10729.4 7
128.0494 47880.2 34
129.0447 25633.6 18
129.0572 45372.6 32
130.0651 326843.7 235
131.0605 25461.4 18
131.0729 28440.2 20
132.0444 26255.6 18
132.0681 9398.9 6
132.0805 6120.3 4
133.0757 2925.6 2
134.06 171258 123
135.0552 4133.7 2
139.0414 4206.1 3
140.0495 1389034.2 999
141.0446 30356.4 21
141.0572 62526 44
142.0526 841213.1 605
142.0649 81196.3 58
143.0603 661674.8 475
144.0445 16766.2 12
144.0556 47385 34
144.0681 12059.9 8
145.076 84847.5 61
146.0599 8934.5 6
146.0839 13081.6 9
148.0757 4723.2 3
152.0493 9691.3 6
153.045 13180.1 9
154.0523 11558.5 8
155.0604 82722.5 59
156.0681 62095.8 44
157.076 147011.8 105
158.06 76011.3 54
159.0553 54524.2 39
160.0757 3567.7 2
165.0448 19607.1 14
166.0526 284459.9 204
167.0604 465331.8 334
168.0556 106780.8 76
168.0681 239476.4 172
169.0634 159029.1 114
169.0759 88873.1 63
170.047 5098.5 3
170.0598 8087.7 5
170.0716 12187.5 8
171.0553 45681.8 32
177.0446 10381.7 7
180.0548 3642.8 2
182.0713 62282 44
183.0551 8964.9 6
183.0791 54283.4 39
184.0869 187446.2 134
185.0709 51377.9 36
192.0558 23534.8 16
193.0635 242064.9 174
194.0713 73549.4 52
195.0552 37997.6 27
196.0508 3740 2
197.0584 10037.1 7
210.0662 59212.8 42
211.0749 2720.1 1
212.0818 215186.8 154
//
