ACCESSION: MSBNK-LCSB-LU039304
RECORD_TITLE: Fabesetron; 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 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 8030
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8029
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.393 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 29946002.25
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: splash10-0002-4900000000-d58ff97d5fd955a943a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.39
67.0542 C5H7+ 1 67.0542 -0.59
68.0494 C4H6N+ 1 68.0495 -0.82
80.0494 C5H6N+ 1 80.0495 -1.03
81.0446 C4H5N2+ 1 81.0447 -1.85
82.0651 C5H8N+ 1 82.0651 -0.62
83.0602 C4H7N2+ 1 83.0604 -2.01
91.0542 C7H7+ 1 91.0542 0.09
93.0573 C6H7N+ 1 93.0573 0.16
94.0651 C6H8N+ 1 94.0651 -0.07
95.0603 C5H7N2+ 1 95.0604 -0.73
96.0681 C5H8N2+ 1 96.0682 -1.17
97.0759 C5H9N2+ 1 97.076 -1.28
104.0494 C7H6N+ 1 104.0495 -0.76
106.065 C7H8N+ 1 106.0651 -1.1
107.0602 C6H7N2+ 1 107.0604 -1.24
108.0807 C7H10N+ 1 108.0808 -0.93
109.076 C6H9N2+ 1 109.076 -0.36
117.0572 C8H7N+ 1 117.0573 -0.83
117.0698 C9H9+ 1 117.0699 -0.53
118.065 C8H8N+ 1 118.0651 -1.05
119.0602 C7H7N2+ 1 119.0604 -1.81
120.0681 C7H8N2+ 1 120.0682 -0.61
121.0759 C7H9N2+ 1 121.076 -0.7
122.0837 C7H10N2+ 1 122.0838 -1.03
123.0916 C7H11N2+ 1 123.0917 -0.87
127.0866 C6H11N2O+ 1 127.0866 0.18
129.07 C10H9+ 1 129.0699 0.63
130.0649 C9H8N+ 1 130.0651 -1.44
131.073 C9H9N+ 1 131.073 0.58
132.0809 C9H10N+ 1 132.0808 0.95
133.0759 C8H9N2+ 1 133.076 -1.08
135.0916 C8H11N2+ 1 135.0917 -0.79
137.0709 C7H9N2O+ 1 137.0709 -0.33
143.0729 C10H9N+ 1 143.073 -0.38
144.0807 C10H10N+ 1 144.0808 -0.46
145.0883 C10H11N+ 1 145.0886 -2.01
146.0963 C10H12N+ 1 146.0964 -0.83
149.0708 C8H9N2O+ 1 149.0709 -0.67
151.0866 C8H11N2O+ 1 151.0866 -0.01
156.0808 C11H10N+ 1 156.0808 -0.07
157.0878 C11H11N+ 1 157.0886 -5.2
158.0963 C11H12N+ 1 158.0964 -0.61
163.0867 C9H11N2O+ 1 163.0866 0.61
167.0728 C12H9N+ 1 167.073 -0.96
169.0885 C12H11N+ 1 169.0886 -0.73
170.0962 C12H12N+ 1 170.0964 -1.07
172.112 C12H14N+ 1 172.1121 -0.58
180.0806 C13H10N+ 1 180.0808 -0.84
181.0885 C13H11N+ 1 181.0886 -0.65
182.0964 C13H12N+ 1 182.0964 -0.37
184.1119 C13H14N+ 1 184.1121 -1.08
194.0968 C14H12N+ 1 194.0964 1.7
197.0836 C13H11NO+ 1 197.0835 0.62
198.0912 C13H12NO+ 1 198.0913 -0.74
199.099 C13H13NO+ 1 199.0992 -0.87
200.1069 C13H14NO+ 1 200.107 -0.61
212.1066 C14H14NO+ 1 212.107 -2.01
250.1227 C17H16NO+ 1 250.1226 0.31
261.1262 C17H15N3+ 1 261.126 0.64
266.1647 C17H20N3+ 1 266.1652 -1.61
276.1493 C18H18N3+ 1 276.1495 -0.7
294.1599 C18H20N3O+ 1 294.1601 -0.61
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
54.0338 142585.9 12
67.0542 49971.7 4
68.0494 84534.2 7
80.0494 572379.6 50
81.0446 26205.4 2
82.0651 12696.6 1
83.0602 32512 2
91.0542 20343.4 1
93.0573 24663.7 2
94.0651 641506.4 56
95.0603 7505250.5 659
96.0681 1116703.5 98
97.0759 37175.5 3
104.0494 54873.9 4
106.065 14112.4 1
107.0602 38494.4 3
108.0807 147311.2 12
109.076 76898.1 6
117.0572 15896.6 1
117.0698 48694.4 4
118.065 72494.4 6
119.0602 36636.9 3
120.0681 60093.6 5
121.0759 2664875.5 234
122.0837 142467 12
123.0916 133609.2 11
127.0866 27970.3 2
129.07 22250.1 1
130.0649 42896.3 3
131.073 42836.5 3
132.0809 17903 1
133.0759 21855.2 1
135.0916 566929.2 49
137.0709 370668 32
143.0729 169245.4 14
144.0807 4226216.5 371
145.0883 14397.5 1
146.0963 118871.7 10
149.0708 11366355 999
151.0866 15326.5 1
156.0808 16607.4 1
157.0878 12185.8 1
158.0963 1480377.1 130
163.0867 18550 1
167.0728 26907.2 2
169.0885 16884.5 1
170.0962 155122.4 13
172.112 23381.7 2
180.0806 90605.1 7
181.0885 212659.6 18
182.0964 192771.9 16
184.1119 67096.6 5
194.0968 15820.3 1
197.0836 14395.4 1
198.0912 32464.4 2
199.099 16103.6 1
200.1069 159834 14
212.1066 56451.9 4
250.1227 16168.7 1
261.1262 82688 7
266.1647 37233.1 3
276.1493 92222.1 8
294.1599 668964.7 58
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