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MassBank Record: MSBNK-LCSB-LU124403

Nuarimol; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU124403
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 45; 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 1244
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8992
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8990
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nuarimol
CH$NAME: (2-chlorophenyl)-(4-fluorophenyl)-pyrimidin-5-ylmethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H12ClFN2O
CH$EXACT_MASS: 314.0622
CH$SMILES: OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl
CH$IUPAC: InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H
CH$LINK: CAS 63284-71-9
CH$LINK: KEGG C11185
CH$LINK: PUBCHEM CID:91683
CH$LINK: INCHIKEY SAPGTCDSBGMXCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82786

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.248 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 315.0695
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5036726.125
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$SPLASH: splash10-0f8i-3190000000-d068d5c9d95af97884d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.19
  81.0447 C4H5N2+ 2 81.0447 0.3
  109.045 C7H6F+ 1 109.0448 1.45
  123.0241 C7H4FO+ 3 123.0241 0.2
  124.0556 C7H7FN+ 1 124.0557 -0.87
  125.0153 C7H6Cl+ 4 125.0153 0.29
  130.065 C9H8N+ 3 130.0651 -0.68
  133.0448 C9H6F+ 1 133.0448 0
  138.9945 C7H4ClO+ 1 138.9945 0.17
  140.0264 C7H7ClN+ 3 140.0262 2
  146.0596 C9H8NO+ 3 146.06 -3.07
  148.0557 C9H7FN+ 1 148.0557 0.19
  149.0154 C9H6Cl+ 4 149.0153 0.9
  155.0604 C10H7N2+ 3 155.0604 -0.1
  156.0682 C10H8N2+ 3 156.0682 0.21
  157.0761 C10H9N2+ 2 157.076 0.42
  164.0263 C9H7ClN+ 3 164.0262 0.92
  175.0669 C10H8FN2+ 2 175.0666 1.66
  176.0508 C10H7FNO+ 3 176.0506 1
  176.0745 C10H9FN2+ 1 176.0744 0.36
  177.0697 C14H9+ 3 177.0699 -0.82
  183.0545 C11H7N2O+ 2 183.0553 -4.37
  184.0633 C11H8N2O+ 2 184.0631 0.89
  184.0702 C13H9F+ 1 184.0683 10.63
  191.0373 C10H8ClN2+ 3 191.0371 1.46
  192.0208 C10H7ClNO+ 1 192.0211 -1.44
  192.0449 C10H9ClN2+ 3 192.0449 0.04
  194.0615 C7H12ClFN2O+ 3 194.0617 -0.93
  196.0681 C14H9F+ 1 196.0683 -0.68
  197.0762 C14H10F+ 1 197.0761 0.66
  203.0612 C11H8FN2O+ 4 203.0615 -1.62
  204.0693 C11H9FN2O+ 3 204.0693 -0.16
  204.0799 C15H10N+ 2 204.0808 -4.22
  205.0652 C12H12ClN+ 3 205.0653 -0.2
  207.0605 C15H8F+ 1 207.0605 -0.02
  208.0683 C15H9F+ 1 208.0683 0.31
  209.0655 C14H8FN+ 1 209.0635 9.25
  209.0756 C15H10F+ 1 209.0761 -2.22
  210.084 C15H11F+ 1 210.0839 0.36
  212.063 C14H9FO+ 3 212.0632 -0.77
  217.0213 C13H7ClF+ 2 217.0215 -0.64
  219.0379 C13H9ClF+ 2 219.0371 3.33
  222.0714 C15H9FN+ 1 222.0714 0.11
  223.079 C15H10FN+ 1 223.0792 -1.02
  224.0871 C15H11FN+ 1 224.087 0.37
  225.0712 C15H10FO+ 2 225.071 0.69
  225.0952 C15H12FN+ 1 225.0948 1.75
  231.0374 C14H9ClF+ 2 231.0371 1.28
  232.076 C13H13ClN2+ 2 232.0762 -0.87
  234.0715 C16H9FN+ 2 234.0714 0.54
  235.0321 C13H9ClFO+ 4 235.032 0.36
  235.0793 C16H10FN+ 1 235.0792 0.31
  236.0632 C16H9FO+ 2 236.0632 0.03
  240.0575 C15H11ClN+ 2 240.0575 0.16
  240.0829 C15H11FNO+ 1 240.0819 3.95
  242.0843 C17H10N2+ 2 242.0838 1.83
  243.0372 C15H9ClF+ 2 243.0371 0.43
  250.0662 C16H9FNO+ 2 250.0663 -0.2
  251.0744 C13H13ClFN2+ 2 251.0746 -0.53
  251.0978 C16H12FN2+ 1 251.0979 -0.56
  252.082 C16H11FNO+ 1 252.0819 0.15
  259.0323 C15H9ClFO+ 2 259.032 1.06
  260.0634 C15H12ClFN+ 1 260.0637 -1.11
  261.0477 C15H11ClFO+ 2 261.0477 0.04
  261.0825 C17H10FN2+ 1 261.0823 1.06
  262.0902 C17H11FN2+ 1 262.0901 0.32
  263.0981 C17H12FN2+ 1 263.0979 0.74
  269.0403 C16H9ClFN+ 1 269.0402 0.16
  270.048 C16H10ClFN+ 1 270.048 -0.21
  271.032 C16H9ClFO+ 2 271.032 -0.12
  279.0929 C17H12FN2O+ 1 279.0928 0.46
  286.0439 C16H10ClFNO+ 1 286.0429 3.38
  286.0669 C16H12ClFN2+ 1 286.0668 0.59
  288.0587 C16H12ClFNO+ 1 288.0586 0.52
  295.0636 C17H12ClN2O+ 1 295.0633 1.15
  297.0592 C17H11ClFN2+ 1 297.0589 0.75
  315.0696 C17H13ClFN2O+ 1 315.0695 0.26
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  54.0338 82462.3 55
  81.0447 1471107 999
  109.045 3214.3 2
  123.0241 195016.7 132
  124.0556 4757.5 3
  125.0153 3154 2
  130.065 2993.9 2
  133.0448 13828.8 9
  138.9945 317497.3 215
  140.0264 7457.4 5
  146.0596 2382.5 1
  148.0557 8680.9 5
  149.0154 4019.5 2
  155.0604 8288 5
  156.0682 47573.9 32
  157.0761 17985.2 12
  164.0263 3574.2 2
  175.0669 16099.7 10
  176.0508 10312.6 7
  176.0745 15639.4 10
  177.0697 2891.4 1
  183.0545 31968.7 21
  184.0633 12104.2 8
  184.0702 3194.6 2
  191.0373 11331.9 7
  192.0208 3249.7 2
  192.0449 14292.3 9
  194.0615 6250.9 4
  196.0681 5203.2 3
  197.0762 11462 7
  203.0612 13477.6 9
  204.0693 8135.8 5
  204.0799 4250.4 2
  205.0652 3651.1 2
  207.0605 53437 36
  208.0683 63605.1 43
  209.0655 3429.7 2
  209.0756 14109.2 9
  210.084 6478 4
  212.063 3818.4 2
  217.0213 10983.4 7
  219.0379 54625.9 37
  222.0714 56635.7 38
  223.079 5656.7 3
  224.0871 79871.6 54
  225.0712 20090.9 13
  225.0952 5615.7 3
  231.0374 2997 2
  232.076 14360.6 9
  234.0715 47246.8 32
  235.0321 225704 153
  235.0793 66390.2 45
  236.0632 193073.4 131
  240.0575 2786.5 1
  240.0829 5825.1 3
  242.0843 2537.4 1
  243.0372 664439.7 451
  250.0662 26162.2 17
  251.0744 21406.1 14
  251.0978 52729.5 35
  252.082 1443099.2 979
  259.0323 9767.7 6
  260.0634 53719.1 36
  261.0477 3357.6 2
  261.0825 20193.6 13
  262.0902 57449.7 39
  263.0981 9280.4 6
  269.0403 4932.5 3
  270.048 24796.8 16
  271.032 33827.9 22
  279.0929 20471.1 13
  286.0439 5263.9 3
  286.0669 14111.2 9
  288.0587 77048.4 52
  295.0636 5026.2 3
  297.0592 29419.8 19
  315.0696 171899.1 116
//

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