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MassBank Record: MSBNK-LCSB-LU039306

Fabesetron; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU039306
RECORD_TITLE: Fabesetron; 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 393
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 8035
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8033
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fabesetron
CH$NAME: (7R)-10-methyl-7-[(5-methyl-1H-imidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H19N3O
CH$EXACT_MASS: 293.1528
CH$SMILES: Cc1[nH]cnc1C[C@H]1CCc2c(C)c3ccccc3n2C1=O
CH$IUPAC: InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1
CH$LINK: CAS 15091-34-6
CH$LINK: CHEBI 31588
CH$LINK: PUBCHEM CID:208947
CH$LINK: INCHIKEY AEKQMJRJRAHOAP-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER 181040

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 15.378 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 294.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21487867.25
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$SPLASH: splash10-0005-9600000000-78dee09c5be6f7aa87f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.19
  53.0386 C4H5+ 1 53.0386 0.82
  54.0339 C3H4N+ 1 54.0338 0.72
  55.0178 C3H3O+ 1 55.0178 -0.43
  65.0386 C5H5+ 1 65.0386 0.52
  67.0542 C5H7+ 1 67.0542 -0.19
  68.0494 C4H6N+ 1 68.0495 -0.43
  69.0573 C4H7N+ 1 69.0573 -0.13
  70.0652 C4H8N+ 1 70.0651 0.38
  77.0384 C6H5+ 1 77.0386 -1.67
  78.0338 C5H4N+ 1 78.0338 -0.28
  79.0542 C6H7+ 1 79.0542 -0.18
  80.0495 C5H6N+ 1 80.0495 -0.16
  81.0447 C4H5N2+ 1 81.0447 -0.75
  81.0699 C6H9+ 1 81.0699 0.13
  82.0651 C5H8N+ 1 82.0651 0.14
  83.0604 C4H7N2+ 1 83.0604 0.5
  91.0542 C7H7+ 1 91.0542 0.08
  92.0495 C6H6N+ 1 92.0495 0.54
  93.0574 C6H7N+ 1 93.0573 0.64
  94.0652 C6H8N+ 1 94.0651 0.74
  95.0604 C5H7N2+ 1 95.0604 -0.01
  96.0682 C5H8N2+ 1 96.0682 -0.46
  97.0762 C5H9N2+ 1 97.076 1.7
  102.0465 C8H6+ 1 102.0464 0.52
  103.0542 C8H7+ 1 103.0542 0.03
  104.0495 C7H6N+ 1 104.0495 0.02
  105.0447 C6H5N2+ 1 105.0447 0.09
  105.0575 C7H7N+ 1 105.0573 1.66
  106.0652 C7H8N+ 1 106.0651 0.39
  107.0604 C6H7N2+ 1 107.0604 0.53
  108.0808 C7H10N+ 1 108.0808 0.18
  109.0761 C6H9N2+ 1 109.076 0.24
  115.0543 C9H7+ 1 115.0542 0.3
  117.0573 C8H7N+ 1 117.0573 0.39
  117.0699 C9H9+ 1 117.0699 0.11
  118.0651 C8H8N+ 1 118.0651 0.17
  119.0604 C7H7N2+ 1 119.0604 0.54
  120.0683 C7H8N2+ 1 120.0682 0.64
  121.076 C7H9N2+ 1 121.076 0.1
  122.06 C7H8NO+ 1 122.06 -0.38
  122.0837 C7H10N2+ 1 122.0838 -1.12
  123.0916 C7H11N2+ 1 123.0917 -0.95
  127.0543 C10H7+ 1 127.0542 0.63
  127.0864 C6H11N2O+ 1 127.0866 -1.52
  128.0495 C9H6N+ 1 128.0495 -0.04
  128.062 C10H8+ 1 128.0621 -0.66
  129.0575 C9H7N+ 1 129.0573 1.75
  129.0698 C10H9+ 1 129.0699 -0.63
  130.0651 C9H8N+ 1 130.0651 0
  131.073 C9H9N+ 1 131.073 0.26
  131.0856 C10H11+ 1 131.0855 0.47
  132.0808 C9H10N+ 1 132.0808 0.51
  133.0761 C8H9N2+ 1 133.076 0.67
  135.0917 C8H11N2+ 1 135.0917 0.14
  137.071 C7H9N2O+ 1 137.0709 0.13
  141.0699 C11H9+ 1 141.0699 -0.02
  142.0652 C10H8N+ 1 142.0651 0.66
  143.073 C10H9N+ 1 143.073 0.68
  144.0808 C10H10N+ 1 144.0808 0.16
  145.0648 C10H9O+ 2 145.0648 0.11
  145.0886 C10H11N+ 1 145.0886 -0.03
  146.0601 C9H8NO+ 1 146.06 0.67
  146.0962 C10H12N+ 1 146.0964 -1.58
  149.071 C8H9N2O+ 1 149.0709 0.32
  153.0699 C12H9+ 1 153.0699 -0.12
  154.0652 C11H8N+ 1 154.0651 0.41
  155.0604 C10H7N2+ 1 155.0604 0.35
  155.0723 C11H9N+ 1 155.073 -4.29
  156.0808 C11H10N+ 1 156.0808 -0.14
  157.0888 C11H11N+ 1 157.0886 1.43
  158.0965 C11H12N+ 1 158.0964 0.38
  167.0731 C12H9N+ 1 167.073 0.69
  168.0809 C12H10N+ 1 168.0808 0.61
  169.0886 C12H11N+ 1 169.0886 -0.18
  170.0962 C12H12N+ 1 170.0964 -1.42
  180.0808 C13H10N+ 1 180.0808 0
  181.0887 C13H11N+ 1 181.0886 0.7
  182.0965 C13H12N+ 1 182.0964 0.63
  183.0678 C12H9NO+ 1 183.0679 -0.39
  184.0759 C12H10NO+ 1 184.0757 1.04
  184.112 C13H14N+ 1 184.1121 -0.17
  246.1029 C16H12N3+ 2 246.1026 1.53
  260.1181 C17H14N3+ 1 260.1182 -0.45
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  53.0022 30114.9 4
  53.0386 146956.9 19
  54.0339 737993.2 100
  55.0178 13190 1
  65.0386 51251.2 6
  67.0542 392240.2 53
  68.0494 257983.6 34
  69.0573 58088.9 7
  70.0652 9370.5 1
  77.0384 38881.6 5
  78.0338 14861.5 2
  79.0542 19391.5 2
  80.0495 2128087.5 288
  81.0447 177453.1 24
  81.0699 44770.3 6
  82.0651 20950.9 2
  83.0604 22330.6 3
  91.0542 188007.4 25
  92.0495 13580 1
  93.0574 245458.9 33
  94.0652 2289111.2 310
  95.0604 7369982.5 999
  96.0682 1162239.1 157
  97.0762 12460.1 1
  102.0465 8114.2 1
  103.0542 111282.3 15
  104.0495 184104.1 24
  105.0447 93621.5 12
  105.0575 9444.9 1
  106.0652 36949.6 5
  107.0604 154056 20
  108.0808 111851.2 15
  109.0761 49675.2 6
  115.0543 214822.9 29
  117.0573 131555.7 17
  117.0699 443371.1 60
  118.0651 62698 8
  119.0604 102382.3 13
  120.0683 110030.4 14
  121.076 2259165.5 306
  122.06 8775.8 1
  122.0837 40052.1 5
  123.0916 42066.6 5
  127.0543 33767.1 4
  127.0864 25821.7 3
  128.0495 128625.9 17
  128.062 44571.1 6
  129.0575 12283.6 1
  129.0698 36770 4
  130.0651 145486.7 19
  131.073 85343.1 11
  131.0856 17887.1 2
  132.0808 17013.1 2
  133.0761 8667.1 1
  135.0917 59997.3 8
  137.071 21746.6 2
  141.0699 25968.3 3
  142.0652 38955.4 5
  143.073 1342284.8 181
  144.0808 3070687.2 416
  145.0648 88134.8 11
  145.0886 21047.9 2
  146.0601 57533.4 7
  146.0962 9854.7 1
  149.071 1223931.9 165
  153.0699 7432.7 1
  154.0652 33536 4
  155.0604 142208.7 19
  155.0723 31641.1 4
  156.0808 53189.8 7
  157.0888 38947.4 5
  158.0965 330452.8 44
  167.0731 62796.4 8
  168.0809 36434.6 4
  169.0886 23589.9 3
  170.0962 41776 5
  180.0808 176531.6 23
  181.0887 27124.8 3
  182.0965 19216.6 2
  183.0678 13847.8 1
  184.0759 12713.6 1
  184.112 11850.2 1
  246.1029 14106.6 1
  260.1181 18259.8 2
//

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