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MassBank Record: MSBNK-LCSB-LU029202

CP-642931; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU029202
RECORD_TITLE: CP-642931; LC-ESI-QFT; MS2; CE: 30; 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 292
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5482
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5479
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: CP-642931
CH$NAME: (1R)-1-[4-[(2R,6S)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H25N7O
CH$EXACT_MASS: 343.2121
CH$SMILES: C[C@@H](O)C1=NC(=CC=N1)N1[C@@H](C)CN(C[C@H]1C)C1=NC(C)=NC(C)=N1
CH$IUPAC: InChI=1S/C17H25N7O/c1-10-8-23(17-20-13(4)19-14(5)21-17)9-11(2)24(10)15-6-7-18-16(22-15)12(3)25/h6-7,10-12,25H,8-9H2,1-5H3/t10-,11+,12-/m1/s1
CH$LINK: PUBCHEM CID:10132209
CH$LINK: INCHIKEY FTEQMUXMWCGJAF-GRYCIOLGSA-N
CH$LINK: CHEMSPIDER 8307724

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10.435 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 344.2193
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20507546.25
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$SPLASH: splash10-0006-0109000000-6858bc6650b6e08ba0ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0712 C6H8N3+ 2 122.0713 -0.22
  135.0917 C8H11N2+ 1 135.0917 -0.09
  136.0872 C7H10N3+ 2 136.0869 1.75
  162.1026 C9H12N3+ 2 162.1026 0.01
  164.1182 C9H14N3+ 2 164.1182 -0.33
  165.1135 C8H13N4+ 2 165.1135 0.17
  180.1132 C9H14N3O+ 2 180.1131 0.1
  191.129 C10H15N4+ 2 191.1291 -0.45
  192.1242 C9H14N5+ 2 192.1244 -0.81
  202.1339 C12H16N3+ 2 202.1339 0.2
  203.1293 C11H15N4+ 2 203.1291 0.91
  205.1448 C11H17N4+ 2 205.1448 0.36
  220.1443 C12H18N3O+ 2 220.1444 -0.46
  229.1193 C11H13N6+ 2 229.1196 -1.24
  244.1561 C13H18N5+ 2 244.1557 1.84
  268.1556 C15H18N5+ 2 268.1557 -0.26
  269.1505 C14H17N6+ 2 269.1509 -1.42
  271.1441 C14H17N5O+ 1 271.1428 5.06
  285.1826 C15H21N6+ 2 285.1822 1.38
  287.161 C14H19N6O+ 1 287.1615 -1.55
  300.1936 C15H22N7+ 2 300.1931 1.59
  326.2088 C17H24N7+ 1 326.2088 0.22
  344.2194 C17H26N7O+ 1 344.2193 0.1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  122.0712 15010.1 1
  135.0917 15570.6 1
  136.0872 24355.9 2
  162.1026 760504.9 63
  164.1182 29394.3 2
  165.1135 845015.4 70
  180.1132 313210.6 26
  191.129 17720.6 1
  192.1242 30188.5 2
  202.1339 235111.8 19
  203.1293 21466.5 1
  205.1448 1060857.2 88
  220.1443 86153.6 7
  229.1193 22002.8 1
  244.1561 19085 1
  268.1556 12476.6 1
  269.1505 41673.5 3
  271.1441 13867.5 1
  285.1826 16091 1
  287.161 25513.3 2
  300.1936 16491.4 1
  326.2088 4671399 390
  344.2194 11941014 999
//

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