ACCESSION: MSBNK-LCSB-LU112254
RECORD_TITLE: Milrinone; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 857
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 854

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3.062 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 2802033.930664
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$SPLASH: splash10-03xr-1950000000-12fff2ae00626549d787
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.1
  64.0193 C4H2N- 1 64.0193 0.24
  65.0145 C3HN2- 1 65.0145 0.16
  65.9985 C3NO- 1 65.9985 -0.12
  90.0349 C6H4N- 1 90.0349 -0.36
  91.0301 C5H3N2- 1 91.0302 -0.49
  92.0506 C6H6N- 1 92.0506 0.55
  93.0095 C4HN2O- 1 93.0094 0.34
  102.035 C7H4N- 1 102.0349 0.96
  107.0251 C5H3N2O- 1 107.0251 -0.03
  116.0506 C8H6N- 1 116.0506 -0.09
  117.0458 C7H5N2- 1 117.0458 -0.03
  118.0298 C7H4NO- 1 118.0298 -0.09
  133.0405 C7H5N2O- 1 133.0407 -1.48
  140.0504 C10H6N- 1 140.0506 -1.23
  141.0459 C9H5N2- 1 141.0458 0.34
  143.0614 C9H7N2- 1 143.0615 -0.16
  159.0565 C9H7N2O- 1 159.0564 0.57
  166.0411 C10H4N3- 2 166.0411 0.04
  167.0614 C11H7N2- 1 167.0615 -0.14
  168.0567 C10H6N3- 2 168.0567 0.07
  169.0409 C10H5N2O- 1 169.0407 0.75
  182.0724 C11H8N3- 1 182.0724 0.04
  183.0564 C11H7N2O- 1 183.0564 0.26
  194.036 C11H4N3O- 1 194.036 -0.05
  208.0516 C12H6N3O- 1 208.0516 -0.17
  210.0673 C12H8N3O- 1 210.0673 0.07
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  50.0036 3637.5 5
  64.0193 5276.6 8
  65.0145 73152.9 112
  65.9985 64525 99
  90.0349 20561.5 31
  91.0301 6290.2 9
  92.0506 2836.4 4
  93.0095 7950.4 12
  102.035 4626.6 7
  107.0251 50309.2 77
  116.0506 44360.4 68
  117.0458 58923.2 90
  118.0298 29215.3 44
  133.0405 2620.6 4
  140.0504 4022.6 6
  141.0459 80178.5 123
  143.0614 147553.8 226
  159.0565 10788.1 16
  166.0411 185322.5 284
  167.0614 307477.5 471
  168.0567 58785.7 90
  169.0409 5114.6 7
  182.0724 19182.7 29
  183.0564 22417 34
  194.036 36972.8 56
  208.0516 11539.9 17
  210.0673 651030.6 999
//