ACCESSION: MSBNK-Eawag-EQ335309
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3353
CH$NAME: Risperidone
CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H27FN4O2
CH$EXACT_MASS: 410.21180
CH$SMILES: CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
CH$LINK: CAS
106266-06-2
CH$LINK: CHEBI
8871
CH$LINK: PUBCHEM
CID:5073
CH$LINK: INCHIKEY
RAPZEAPATHNIPO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4895
CH$LINK: COMPTOX
DTXSID8045193
AC$INSTRUMENT: Q Exactive Plus 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 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 411.2187
MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-066r-9000000000-de0b42c9894812c69015
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.86
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 0.27
55.0542 C4H7+ 1 55.0542 0.24
56.0131 C2H2NO+ 1 56.0131 0
56.0495 C3H6N+ 1 56.0495 -0.1
63.0229 C5H3+ 2 63.0229 0.21
64.0308 C5H4+ 2 64.0308 0.13
65.0386 FH4N3+ 2 65.0384 3.12
66.0339 C4H4N+ 1 66.0338 0.52
66.0464 C5H6+ 2 66.0464 -0.02
67.0178 C4H3O+ 1 67.0178 -0.17
67.0417 C4H5N+ 1 67.0417 -0.01
67.0542 C5H7+ 2 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 -0.08
69.0335 C4H5O+ 1 69.0335 -0.45
70.0285 C3H4NO+ 1 70.0287 -2.86
77.0385 C6H5+ 2 77.0386 -1.12
78.0087 C3N3+ 1 78.0087 0.21
78.0338 C5H4N+ 2 78.0338 -0.46
78.0464 C6H6+ 2 78.0464 -0.53
79.0416 C5H5N+ 2 79.0417 -0.13
79.0542 C6H7+ 2 79.0542 -0.84
80.0494 C5H6N+ 2 80.0495 -0.44
81.0336 C5H5O+ 2 81.0335 1.47
81.0447 C4H5N2+ 1 81.0447 -0.67
81.0573 C5H7N+ 2 81.0573 0.24
82.0651 C5H8N+ 2 82.0651 -0.07
83.029 C5H4F+ 1 83.0292 -1.26
89.0386 C7H5+ 2 89.0386 0.71
90.0339 C6H4N+ 2 90.0338 1.16
91.0416 C6H5N+ 2 91.0417 -0.23
91.0542 C7H7+ 2 91.0542 0.26
92.0494 C6H6N+ 2 92.0495 -0.93
93.0573 C6H7N+ 2 93.0573 0.53
94.0288 C5H4NO+ 2 94.0287 0.53
94.0652 C6H8N+ 2 94.0651 0.36
95.0491 C6H7O+ 2 95.0491 -0.01
95.0605 C5H7N2+ 1 95.0604 1.32
96.0444 C5H6NO+ 2 96.0444 0.41
103.0542 C8H7+ 2 103.0542 0.13
104.0495 C7H6N+ 2 104.0495 -0.15
105.0448 C6H5N2+ 1 105.0447 0.43
106.0524 C6H6N2+ 1 106.0525 -1.13
106.0652 C7H8N+ 2 106.0651 0.32
107.0603 C6H7N2+ 1 107.0604 -0.98
107.0731 C7H9N+ 2 107.073 1.02
108.0441 CH5FN4O+ 2 108.0442 -1.02
110.0601 C6H8NO+ 2 110.06 0.09
117.0573 C8H7N+ 2 117.0573 -0.09
118.0649 C3H7FN4+ 2 118.0649 -0.13
119.0606 C7H7N2+ 1 119.0604 1.47
121.0761 C7H9N2+ 1 121.076 0.29
130.0651 C9H8N+ 2 130.0651 -0.35
131.0605 C8H7N2+ 1 131.0604 1.11
131.0728 C4H8FN4+ 2 131.0728 0.6
132.0681 C8H8N2+ 1 132.0682 -0.53
132.0808 C9H10N+ 2 132.0808 0.41
133.0448 C9H6F+ 1 133.0448 -0.26
133.076 C8H9N2+ 1 133.076 -0.26
135.0554 C7H7N2O+ 1 135.0553 0.52
147.0917 C9H11N2+ 1 147.0917 -0.03
149.071 C8H9N2O+ 1 149.0709 0.07
161.0708 C9H9N2O+ 1 161.0709 -0.68
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
50.0151 798227 27
51.023 1700760.8 58
52.0182 1089578.4 37
53.0022 5277061 181
53.0386 6534068.5 225
53.9975 1287548.2 44
54.0338 5186736 178
55.0542 28982790 999
56.0131 63464.7 2
56.0495 367993.7 12
63.0229 1242701.8 42
64.0308 562732.1 19
65.0386 9976147 343
66.0339 486105 16
66.0464 1187493.6 40
67.0178 3231358.5 111
67.0417 8588495 296
67.0542 1142023.4 39
68.0257 681582.125 23
68.0495 12319302 424
69.0083 361443.6875 12
69.0335 1301729.8 44
70.0285 62127.7 2
77.0385 694920.3 23
78.0087 152012.1 5
78.0338 983232.7 33
78.0464 252028.7 8
79.0416 237857.2 8
79.0542 701488.9 24
80.0494 9326936 321
81.0336 250502 8
81.0447 319799.9 11
81.0573 551088.9 18
82.0651 2739592 94
83.029 71962.7 2
89.0386 227686.3 7
90.0339 225092.1 7
91.0416 400838.5 13
91.0542 342312.6 11
92.0494 736411.4 25
93.0573 559388.9 19
94.0288 131916.9 4
94.0652 2518844.8 86
95.0491 1734130.6 59
95.0605 100712.3 3
96.0444 874906.7 30
103.0542 293079.5 10
104.0495 741342.4 25
105.0448 2381192.8 82
106.0524 118918.3 4
106.0652 717085.4 24
107.0603 423706.9 14
107.0731 305897.2 10
108.0441 110196.9 3
110.0601 364993.5 12
117.0573 465415.6 16
118.0649 87600.8 3
119.0606 272906.9 9
121.0761 564983.9 19
130.0651 469672.9 16
131.0605 359081.5 12
131.0728 72246.9 2
132.0681 132126.7 4
132.0808 102579.9 3
133.0448 119672.6 4
133.076 148987.4 5
135.0554 153637.4 5
147.0917 79685.5 2
149.071 62112.6 2
161.0708 99282.2 3
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