ACCESSION: MSBNK-LCSB-LU039303
RECORD_TITLE: Fabesetron; 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 393
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8041
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8036
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 15.393 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 294.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25116918.25
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: splash10-0005-2940000000-0af2afefead7006a0019
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.46
68.0494 C4H6N+ 1 68.0495 -1.38
80.0494 C5H6N+ 1 80.0495 -1.13
83.0604 C4H7N2+ 1 83.0604 0.11
94.0652 C6H8N+ 1 94.0651 0.82
95.0604 C5H7N2+ 1 95.0604 -0.25
96.0681 C5H8N2+ 1 96.0682 -0.77
97.0759 C5H9N2+ 1 97.076 -1.04
108.0808 C7H10N+ 1 108.0808 0.13
109.0759 C6H9N2+ 1 109.076 -0.85
121.076 C7H9N2+ 1 121.076 -0.13
122.0837 C7H10N2+ 1 122.0838 -1.47
123.0917 C7H11N2+ 1 123.0917 0
127.0868 C6H11N2O+ 1 127.0866 1.44
130.0651 C9H8N+ 1 130.0651 -0.26
132.0811 C9H10N+ 1 132.0808 2.56
135.0916 C8H11N2+ 1 135.0917 -0.22
137.071 C7H9N2O+ 1 137.0709 0.12
143.0733 C10H9N+ 1 143.073 2.29
144.0808 C10H10N+ 1 144.0808 -0.04
146.0964 C10H12N+ 1 146.0964 0.11
149.0709 C8H9N2O+ 1 149.0709 -0.26
158.0964 C11H12N+ 1 158.0964 -0.12
163.0867 C9H11N2O+ 1 163.0866 0.9
170.0963 C12H12N+ 1 170.0964 -0.98
172.1118 C12H14N+ 1 172.1121 -1.64
180.0805 C13H10N+ 1 180.0808 -1.35
181.0886 C13H11N+ 1 181.0886 0.03
182.0964 C13H12N+ 1 182.0964 -0.21
184.1121 C13H14N+ 1 184.1121 -0.08
198.0917 C13H12NO+ 1 198.0913 2.03
199.0994 C13H13NO+ 1 199.0992 0.97
200.1069 C13H14NO+ 1 200.107 -0.3
212.1069 C14H14NO+ 1 212.107 -0.29
250.1226 C17H16NO+ 1 250.1226 -0.3
261.1264 C17H15N3+ 1 261.126 1.22
266.1652 C17H20N3+ 1 266.1652 -0.01
276.1495 C18H18N3+ 1 276.1495 -0.14
294.16 C18H20N3O+ 1 294.1601 -0.3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
54.0338 29014.3 2
68.0494 14670.4 1
80.0494 58052.9 5
83.0604 30342.8 2
94.0652 66974 5
95.0604 4433565 394
96.0681 470060.4 41
97.0759 54283 4
108.0808 32350.9 2
109.0759 50627.7 4
121.076 680367.1 60
122.0837 46924 4
123.0917 114495.9 10
127.0868 23830.8 2
130.0651 16430.4 1
132.0811 11833.8 1
135.0916 397375 35
137.071 633676.4 56
143.0733 16061 1
144.0808 1763958 157
146.0964 198490.5 17
149.0709 11214569 999
158.0964 1097068 97
163.0867 32241.7 2
170.0963 106287.9 9
172.1118 18622.5 1
180.0805 42757.1 3
181.0886 175906.1 15
182.0964 199339.9 17
184.1121 54942.5 4
198.0917 31272.6 2
199.0994 11963.5 1
200.1069 347307.3 30
212.1069 127275.3 11
250.1226 24211.9 2
261.1264 21429.1 1
266.1652 144846.8 12
276.1495 200413 17
294.16 8103035 721
//
