MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU014304

SB413217A; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU014304
RECORD_TITLE: SB413217A; LC-ESI-QFT; MS2; CE: 60; 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 143
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7940
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7938
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: SB413217A
CH$NAME: (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C30H35FN4O2
CH$EXACT_MASS: 502.2744
CH$SMILES: Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1
CH$IUPAC: InChI=1S/C30H35FN4O2/c1-21-32-30(34-37-21)26-8-7-24-15-18-35(19-16-25(24)20-26)17-14-23-4-11-28(12-5-23)33-29(36)13-6-22-2-9-27(31)10-3-22/h2-3,6-10,13,20,23,28H,4-5,11-12,14-19H2,1H3,(H,33,36)/b13-6+
CH$LINK: PUBCHEM CID:18173272
CH$LINK: INCHIKEY IRGFNBRYIWLUOO-AWNIVKPZSA-N
CH$LINK: CHEMSPIDER 13227332

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.241 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 503.2817
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8286214.25
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$SPLASH: splash10-006t-1910000000-18c7013c0662a4ed9ea5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.75
  53.0387 C4H5+ 1 53.0386 1.95
  55.0543 C4H7+ 1 55.0542 0.58
  56.0495 C3H6N+ 1 56.0495 0.59
  58.0652 C3H8N+ 1 58.0651 0.93
  65.0386 C5H5+ 2 65.0386 -0.06
  67.0542 C5H7+ 2 67.0542 -0.73
  79.0542 C6H7+ 2 79.0542 -0.74
  81.0699 C6H9+ 3 81.0699 -0.09
  91.0542 C7H7+ 3 91.0542 0.18
  95.0492 C6H7O+ 4 95.0491 0.7
  98.0964 C6H12N+ 3 98.0964 0.23
  101.0385 C8H5+ 3 101.0386 -0.92
  103.0543 C8H7+ 3 103.0542 0.44
  105.0448 C6H5N2+ 2 105.0447 0.57
  105.07 C8H9+ 3 105.0699 1.17
  107.0855 C8H11+ 3 107.0855 -0.34
  109.1012 C8H13+ 3 109.1012 0.3
  117.0701 C9H9+ 3 117.0699 1.59
  118.0649 C3H7FN4+ 3 118.0649 -0.61
  119.0491 C8H7O+ 4 119.0491 -0.34
  121.0448 C8H6F+ 1 121.0448 -0.1
  123.0604 C8H8F+ 1 123.0605 -0.84
  124.0559 C7H7FN+ 1 124.0557 1.31
  124.1122 C8H14N+ 3 124.1121 0.83
  126.1276 C8H16N+ 3 126.1277 -0.76
  128.0494 C9H6N+ 3 128.0495 -0.71
  128.062 C10H8+ 3 128.0621 -0.01
  129.0447 C8H5N2+ 2 129.0447 -0.18
  129.0696 C5H8FN3+ 3 129.0697 -0.45
  130.0651 C9H8N+ 3 130.0651 -0.41
  130.0774 C5H9FN3+ 3 130.0775 -0.54
  131.0729 C9H9N+ 3 131.073 -0.14
  132.0808 C9H10N+ 3 132.0808 -0.12
  138.1279 C9H16N+ 3 138.1277 1.25
  142.0652 C10H8N+ 3 142.0651 0.42
  144.0807 C10H10N+ 3 144.0808 -0.18
  145.0648 C10H9O+ 4 145.0648 -0.02
  145.0762 C9H9N2+ 2 145.076 1.23
  145.0887 C10H11N+ 3 145.0886 0.79
  146.0603 C9H8NO+ 4 146.06 1.49
  146.0841 C9H10N2+ 2 146.0838 1.45
  146.0963 C5H11FN4+ 3 146.0962 0.18
  148.0558 C9H7FN+ 1 148.0557 0.98
  149.0397 C9H6FO+ 3 149.0397 -0.1
  154.0651 C11H8N+ 3 154.0651 0.12
  155.0602 C10H7N2+ 2 155.0604 -1.02
  156.0685 C10H8N2+ 2 156.0682 1.64
  157.076 C10H9N2+ 2 157.076 0.1
  158.0842 C10H10N2+ 2 158.0838 2.34
  158.0965 C11H12N+ 3 158.0964 0.49
  159.0917 C10H11N2+ 2 159.0917 0.24
  159.1041 C6H12FN4+ 3 159.1041 0.61
  160.0757 C10H10NO+ 4 160.0757 -0.09
  161.1071 C10H13N2+ 2 161.1073 -1.23
  166.0663 C9H9FNO+ 3 166.0663 0.08
  169.0757 C11H9N2+ 2 169.076 -1.84
  170.0838 C11H10N2+ 2 170.0838 -0.19
  171.0916 C11H11N2+ 2 171.0917 -0.26
  172.0756 C11H10NO+ 4 172.0757 -0.3
  173.1071 C11H13N2+ 2 173.1073 -1.19
  174.0912 C6H11FN4O+ 4 174.0911 0.45
  183.0917 C12H11N2+ 2 183.0917 -0.04
  184.0861 C11H10N3+ 3 184.0869 -4.57
  185.095 C11H11N3+ 4 185.0947 1.5
  185.1072 C12H13N2+ 2 185.1073 -0.58
  186.1028 C11H12N3+ 4 186.1026 1.18
  187.0864 C11H11N2O+ 2 187.0866 -1.14
  188.1182 C11H14N3+ 4 188.1182 -0.01
  189.102 C11H13N2O+ 2 189.1022 -1.33
  198.1028 C12H12N3+ 4 198.1026 1.28
  200.1182 C12H14N3+ 4 200.1182 0.1
  201.1022 C12H13N2O+ 2 201.1022 -0.38
  213.1022 C13H13N2O+ 2 213.1022 -0.27
  214.1337 C13H16N3+ 4 214.1339 -0.98
  227.1056 C13H13N3O+ 3 227.1053 1.44
  228.1125 C13H14N3O+ 3 228.1131 -2.63
  230.1288 C13H16N3O+ 3 230.1288 0.1
  242.1287 C14H16N3O+ 3 242.1288 -0.28
  256.1443 C15H18N3O+ 3 256.1444 -0.66
  296.2123 C19H26N3+ 4 296.2121 0.73
  338.2225 C21H28N3O+ 3 338.2227 -0.51
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  53.0023 5843.6 1
  53.0387 10848 2
  55.0543 32057.9 6
  56.0495 13027 2
  58.0652 27124.6 5
  65.0386 44482 9
  67.0542 1267295.9 270
  79.0542 91618.1 19
  81.0699 385531.5 82
  91.0542 78230.2 16
  95.0492 15284.4 3
  98.0964 16399.3 3
  101.0385 24965.4 5
  103.0543 37505.6 8
  105.0448 4870.6 1
  105.07 6593.9 1
  107.0855 30496.4 6
  109.1012 217105.5 46
  117.0701 11156.9 2
  118.0649 5799.9 1
  119.0491 57188.2 12
  121.0448 2784406 594
  123.0604 85749.4 18
  124.0559 21551 4
  124.1122 25953 5
  126.1276 11476 2
  128.0494 6405.7 1
  128.062 12314 2
  129.0447 233771.5 49
  129.0696 18510.4 3
  130.0651 32487.3 6
  130.0774 21954.2 4
  131.0729 7828.7 1
  132.0808 22596.2 4
  138.1279 18156.8 3
  142.0652 108932.7 23
  144.0807 90983.8 19
  145.0648 9167 1
  145.0762 28405.1 6
  145.0887 4925.1 1
  146.0603 10297.1 2
  146.0841 5212.9 1
  146.0963 10205.1 2
  148.0558 17835.1 3
  149.0397 4681636.5 999
  154.0651 78772.4 16
  155.0602 11858.3 2
  156.0685 25528.3 5
  157.076 63606.1 13
  158.0842 5847.3 1
  158.0965 8130.4 1
  159.0917 478041.4 102
  159.1041 43513.1 9
  160.0757 110402.1 23
  161.1071 5245.6 1
  166.0663 168793 36
  169.0757 23223.9 4
  170.0838 8306.3 1
  171.0916 445780.8 95
  172.0756 86565 18
  173.1071 12974.7 2
  174.0912 5193.8 1
  183.0917 22617.1 4
  184.0861 5263.3 1
  185.095 24911.9 5
  185.1072 50654.4 10
  186.1028 14737.6 3
  187.0864 8166.9 1
  188.1182 117654.1 25
  189.102 6465.9 1
  198.1028 20067.1 4
  200.1182 420510.8 89
  201.1022 151671.2 32
  213.1022 35672 7
  214.1337 33826.8 7
  227.1056 17697.2 3
  228.1125 6316.8 1
  230.1288 123182.2 26
  242.1287 719680.5 153
  256.1443 13424.6 2
  296.2123 37658.5 8
  338.2225 44108.6 9
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo