ACCESSION: MSBNK-LCSB-LU039305
RECORD_TITLE: Fabesetron; LC-ESI-QFT; MS2; CE: 75; 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 8049
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8045
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 28093212.75
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: splash10-0002-7900000000-53694054415261d7fd13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.32
53.0386 C4H5+ 1 53.0386 0.46
54.0338 C3H4N+ 1 54.0338 0.3
55.0178 C3H3O+ 1 55.0178 0.13
65.0386 C5H5+ 1 65.0386 -0.07
67.0542 C5H7+ 1 67.0542 -0.42
68.0494 C4H6N+ 1 68.0495 -0.43
69.0572 C4H7N+ 1 69.0573 -0.91
70.0651 C4H8N+ 1 70.0651 -0.28
77.0385 C6H5+ 1 77.0386 -0.49
79.0542 C6H7+ 1 79.0542 0.21
80.0494 C5H6N+ 1 80.0495 -0.45
81.0446 C4H5N2+ 1 81.0447 -0.94
81.0699 C6H9+ 1 81.0699 0.5
82.0651 C5H8N+ 1 82.0651 -0.79
83.0603 C4H7N2+ 1 83.0604 -1.07
91.0542 C7H7+ 1 91.0542 -0.25
93.0573 C6H7N+ 1 93.0573 0.4
94.0652 C6H8N+ 1 94.0651 0.58
95.0604 C5H7N2+ 1 95.0604 -0.17
96.0681 C5H8N2+ 1 96.0682 -0.7
97.076 C5H9N2+ 1 97.076 -0.11
103.0542 C8H7+ 1 103.0542 -0.12
104.0495 C7H6N+ 1 104.0495 -0.12
105.0447 C6H5N2+ 1 105.0447 -0.34
105.0573 C7H7N+ 1 105.0573 -0.15
106.065 C7H8N+ 1 106.0651 -0.83
107.0603 C6H7N2+ 1 107.0604 -0.26
108.0808 C7H10N+ 1 108.0808 -0.03
109.076 C6H9N2+ 1 109.076 -0.18
115.0542 C9H7+ 1 115.0542 -0.03
117.0572 C8H7N+ 1 117.0573 -0.71
117.0699 C9H9+ 1 117.0699 0.04
118.0651 C8H8N+ 1 118.0651 -0.22
119.0605 C7H7N2+ 1 119.0604 0.8
120.0683 C7H8N2+ 1 120.0682 0.57
121.076 C7H9N2+ 1 121.076 -0.15
122.06 C7H8NO+ 1 122.06 -0.01
122.0837 C7H10N2+ 1 122.0838 -0.87
123.0916 C7H11N2+ 1 123.0917 -0.89
127.0866 C6H11N2O+ 1 127.0866 -0.26
128.0494 C9H6N+ 1 128.0495 -0.64
128.0619 C10H8+ 1 128.0621 -1.26
129.0698 C10H9+ 1 129.0699 -0.28
130.0652 C9H8N+ 1 130.0651 0.59
131.073 C9H9N+ 1 131.073 0.26
131.0856 C10H11+ 1 131.0855 0.47
132.0807 C9H10N+ 1 132.0808 -0.41
133.0761 C8H9N2+ 1 133.076 0.32
135.0917 C8H11N2+ 1 135.0917 -0.09
137.071 C7H9N2O+ 1 137.0709 0.46
141.07 C11H9+ 1 141.0699 0.52
143.073 C10H9N+ 1 143.073 0.57
144.0808 C10H10N+ 1 144.0808 -0.05
145.0648 C10H9O+ 2 145.0648 -0.1
145.0886 C10H11N+ 1 145.0886 -0.24
146.0602 C9H8NO+ 1 146.06 1.09
146.0964 C10H12N+ 1 146.0964 -0.43
149.0709 C8H9N2O+ 1 149.0709 -0.09
153.0696 C12H9+ 1 153.0699 -1.81
154.0653 C11H8N+ 1 154.0651 1.11
155.0605 C10H7N2+ 1 155.0604 0.55
155.0726 C11H9N+ 1 155.073 -2.13
156.0809 C11H10N+ 1 156.0808 0.74
157.0885 C11H11N+ 1 157.0886 -0.9
158.0964 C11H12N+ 1 158.0964 -0.01
167.073 C12H9N+ 1 167.073 0.51
168.0807 C12H10N+ 1 168.0808 -0.29
169.0884 C12H11N+ 1 169.0886 -1.27
170.0964 C12H12N+ 1 170.0964 -0.16
172.112 C12H14N+ 1 172.1121 -0.31
180.0808 C13H10N+ 1 180.0808 0
181.0885 C13H11N+ 1 181.0886 -0.4
182.0965 C13H12N+ 1 182.0964 0.38
184.0757 C12H10NO+ 1 184.0757 0.04
184.1118 C13H14N+ 1 184.1121 -1.66
194.0963 C14H12N+ 1 194.0964 -0.89
197.0833 C13H11NO+ 1 197.0835 -0.84
198.0914 C13H12NO+ 1 198.0913 0.5
200.107 C13H14NO+ 1 200.107 0.24
212.107 C14H14NO+ 1 212.107 -0.13
246.1024 C16H12N3+ 2 246.1026 -0.71
260.1194 C17H14N3+ 1 260.1182 4.36
261.1259 C17H15N3+ 1 261.126 -0.6
276.1501 C18H18N3+ 1 276.1495 2.07
294.1597 C18H20N3O+ 1 294.1601 -1.38
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
53.0022 9793.4 1
53.0386 63943 6
54.0338 454137.1 48
55.0178 16061.1 1
65.0386 28388.8 3
67.0542 209239.3 22
68.0494 222593.2 23
69.0572 30194.2 3
70.0651 10921.1 1
77.0385 20397.8 2
79.0542 9963.1 1
80.0494 1861307.9 196
81.0446 114910.4 12
81.0699 36632.7 3
82.0651 18051.4 1
83.0603 32425.1 3
91.0542 100378.8 10
93.0573 127880.7 13
94.0652 2067325.5 218
95.0604 9443312 999
96.0681 1606481.8 169
97.076 22384.6 2
103.0542 52246.2 5
104.0495 173350.4 18
105.0447 50471.1 5
105.0573 15858.1 1
106.065 30063.4 3
107.0603 129578.4 13
108.0808 209956.2 22
109.076 86835.9 9
115.0542 81215.7 8
117.0572 61195 6
117.0699 266310.5 28
118.0651 81398.7 8
119.0605 94171.9 9
120.0683 131831.8 13
121.076 4033475 426
122.06 13634.6 1
122.0837 114780.2 12
123.0916 83069.4 8
127.0866 27239.2 2
128.0494 47552.8 5
128.0619 26583.2 2
129.0698 39843.4 4
130.0652 96868 10
131.073 98335.6 10
131.0856 24934.6 2
132.0807 33069.1 3
133.0761 22954.1 2
135.0917 261722.1 27
137.071 106742.7 11
141.07 26659.8 2
143.073 809210 85
144.0808 5150478 544
145.0648 56787.4 6
145.0886 38846.7 4
146.0602 30950.4 3
146.0964 52252.8 5
149.0709 5588289 591
153.0696 14222.6 1
154.0653 15248.1 1
155.0605 75610.3 7
155.0726 31308.2 3
156.0809 36664.7 3
157.0885 22422.1 2
158.0964 1009723.8 106
167.073 67295.6 7
168.0807 29592.1 3
169.0884 25224.6 2
170.0964 99225.1 10
172.112 14861.6 1
180.0808 219375.3 23
181.0885 120855.8 12
182.0965 99539.5 10
184.0757 16991.8 1
184.1118 31640.4 3
194.0963 9687.1 1
197.0833 19111.1 2
198.0914 22640.3 2
200.107 38626.4 4
212.107 13387.9 1
246.1024 15442.8 1
260.1194 11482.1 1
261.1259 75370.4 7
276.1501 11013 1
294.1597 22820.9 2
//
