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
//
