ACCESSION: MSBNK-Eawag-EQ335308
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-9100000000-352e00f2fbc78e81df2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.86
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 0
54.0339 C3H4N+ 1 54.0338 0.64
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 0.07
63.0229 C5H3+ 2 63.0229 -0.42
64.0307 C5H4+ 2 64.0308 -0.49
65.0386 FH4N3+ 2 65.0384 3.28
66.0339 C4H4N+ 1 66.0338 0.82
66.0464 C5H6+ 2 66.0464 -0.18
67.0178 C4H3O+ 1 67.0178 0.13
67.0417 C4H5N+ 1 67.0417 0.14
67.0542 C5H7+ 2 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 0.06
69.0335 C4H5O+ 1 69.0335 -0.16
70.0287 C3H4NO+ 1 70.0287 0
77.0385 C6H5+ 2 77.0386 -0.73
78.0087 C3N3+ 1 78.0087 0.47
78.0338 C5H4N+ 2 78.0338 -0.07
79.0417 C5H5N+ 2 79.0417 -0.01
79.0542 C6H7+ 2 79.0542 -0.46
80.0494 C5H6N+ 2 80.0495 -0.32
81.0336 C5H5O+ 2 81.0335 0.85
81.0447 C4H5N2+ 1 81.0447 -0.3
81.0573 C5H7N+ 2 81.0573 -0.13
82.0651 C5H8N+ 2 82.0651 -0.19
83.0293 C5H4F+ 1 83.0292 1.87
89.0386 C7H5+ 2 89.0386 -0.3
90.034 C6H4N+ 2 90.0338 1.38
91.0418 C6H5N+ 2 91.0417 1.2
91.0543 C7H7+ 2 91.0542 0.37
92.0495 C6H6N+ 2 92.0495 -0.17
93.0574 C6H7N+ 2 93.0573 0.85
94.0288 C5H4NO+ 2 94.0287 0.42
94.0652 C6H8N+ 2 94.0651 0.26
95.0491 C6H7O+ 2 95.0491 0.09
95.0604 C5H7N2+ 1 95.0604 0.58
95.073 C6H9N+ 2 95.073 -0.01
96.0443 C5H6NO+ 2 96.0444 -0.94
97.0395 C4H5N2O+ 1 97.0396 -1.13
99.0917 C5H11N2+ 1 99.0917 0.36
103.0543 C8H7+ 2 103.0542 0.71
104.0494 C7H6N+ 2 104.0495 -0.25
105.0448 C6H5N2+ 1 105.0447 0.43
106.0526 C6H6N2+ 1 106.0525 0.85
106.0651 C7H8N+ 2 106.0651 0.04
107.0604 C6H7N2+ 1 107.0604 0.05
107.073 C7H9N+ 2 107.073 0.74
108.0444 C6H6NO+ 2 108.0444 0.28
108.0808 C7H10N+ 2 108.0808 -0.15
110.0601 C6H8NO+ 2 110.06 0.45
117.0572 C8H7N+ 2 117.0573 -0.77
118.0649 C3H7FN4+ 2 118.0649 0.12
119.0604 C7H7N2+ 1 119.0604 0.55
120.0684 C7H8N2+ 1 120.0682 1.83
120.0808 C8H10N+ 2 120.0808 0.04
121.076 C7H9N2+ 1 121.076 0.21
122.084 C7H10N2+ 1 122.0838 0.99
123.0679 C7H9NO+ 2 123.0679 -0.04
125.071 C6H9N2O+ 1 125.0709 0.88
130.0656 C9H8N+ 2 130.0651 3.42
131.0606 C8H7N2+ 1 131.0604 1.57
132.0681 C8H8N2+ 1 132.0682 -0.53
132.0808 C9H10N+ 2 132.0808 0.03
133.0447 C9H6F+ 1 133.0448 -0.49
133.0761 C8H9N2+ 1 133.076 0.34
134.06 C8H8NO+ 2 134.06 -0.6
135.0552 C7H7N2O+ 1 135.0553 -0.44
147.0919 C9H11N2+ 1 147.0917 1.67
149.0709 C8H9N2O+ 1 149.0709 0
150.0788 C8H10N2O+ 1 150.0788 0.3
161.071 C9H9N2O+ 1 161.0709 0.38
163.0865 C9H11N2O+ 1 163.0866 -0.85
175.0867 C10H11N2O+ 1 175.0866 0.92
191.1179 C11H15N2O+ 1 191.1179 0.16
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
50.0151 473799.8 7
51.023 713700.1 11
52.0182 460957.1 7
53.0022 5005279.5 80
53.0386 6738699 108
53.9974 1182898.4 18
54.0339 6548846.5 105
55.0542 62227284 999
56.0495 663098.9 10
58.0651 150619.5 2
63.0229 777094.9 12
64.0307 514493.8 8
65.0386 16303755 261
66.0339 533887.6 8
66.0464 1843407.2 29
67.0178 5050588.5 81
67.0417 13123780 210
67.0542 3965811.2 63
68.0495 30165320 484
69.0335 9707495 155
70.0287 104550.6 1
77.0385 469718.7 7
78.0087 297797.1 4
78.0338 1085768.6 17
79.0417 299760.2 4
79.0542 1421916.5 22
80.0494 12221387 196
81.0336 518009.1 8
81.0447 339793.3 5
81.0573 1241176.4 19
82.0651 14773618 237
83.0293 104355.4 1
89.0386 333182.2 5
90.034 276722.9 4
91.0418 1599386.8 25
91.0543 405092.8 6
92.0495 1093143.5 17
93.0574 902221.2 14
94.0288 656840.9 10
94.0652 4925685 79
95.0491 1603607.4 25
95.0604 505999.2 8
95.073 658312.4 10
96.0443 559861.5 8
97.0395 111209.4 1
99.0917 160284.3 2
103.0543 146104.8 2
104.0494 1008514 16
105.0448 3098714.5 49
106.0526 523152.3 8
106.0651 1753562.9 28
107.0604 1374693.5 22
107.073 1523633.6 24
108.0444 691549 11
108.0808 163589.9 2
110.0601 1720511.1 27
117.0572 724973.2 11
118.0649 244002.9 3
119.0604 630162.9 10
120.0684 93556.9 1
120.0808 165944.4 2
121.076 1843699.6 29
122.084 334942.7 5
123.0679 138665.6 2
125.071 806773.6 12
130.0656 536266 8
131.0606 768551.4 12
132.0681 610179.4 9
132.0808 975756.6 15
133.0447 276330.7 4
133.0761 341340 5
134.06 133663.7 2
135.0552 1162407.9 18
147.0919 543807.1 8
149.0709 1246651.6 20
150.0788 1320567.6 21
161.071 559039.6 8
163.0865 258676.5 4
175.0867 300202.2 4
191.1179 148828.1 2
//
