ACCESSION: MSBNK-Eawag-EQ335307
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-9200000000-466435c830554a2d51ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 -0.91
52.0182 C3H2N+ 1 52.0182 0.66
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.55
54.0339 C3H4N+ 1 54.0338 0.45
55.0542 C4H7+ 1 55.0542 0.24
56.0129 C2H2NO+ 1 56.0131 -3.39
56.0494 C3H6N+ 1 56.0495 -0.81
58.0652 C3H8N+ 1 58.0651 1.28
63.0229 C5H3+ 2 63.0229 -0.58
64.0308 C5H4+ 2 64.0308 0.91
65.0386 FH4N3+ 2 65.0384 3.12
66.0338 C4H4N+ 1 66.0338 -0.24
66.0464 C5H6+ 2 66.0464 -0.02
67.0178 C4H3O+ 1 67.0178 -0.02
67.0417 C4H5N+ 1 67.0417 0.29
67.0542 C5H7+ 2 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 -0.08
69.0335 C4H5O+ 1 69.0335 -0.31
70.0287 C3H4NO+ 1 70.0287 -1.14
70.0651 C4H8N+ 1 70.0651 -0.37
77.0385 CH4FN3+ 2 77.0384 1.08
78.0338 C5H4N+ 2 78.0338 0.06
78.0463 C6H6+ 2 78.0464 -0.79
79.0416 C5H5N+ 2 79.0417 -0.89
79.0542 C6H7+ 2 79.0542 -0.46
80.0494 C5H6N+ 2 80.0495 -0.32
81.0335 C5H5O+ 2 81.0335 -0.14
81.0447 C4H5N2+ 1 81.0447 -0.92
81.0573 C5H7N+ 2 81.0573 -0.13
82.0651 C5H8N+ 2 82.0651 -0.19
83.0729 C5H9N+ 2 83.073 -0.73
91.0417 C6H5N+ 2 91.0417 0.32
91.0542 C7H7+ 2 91.0542 0.26
92.0495 C6H6N+ 2 92.0495 0.05
93.0334 C6H5O+ 2 93.0335 -0.66
93.0573 C6H7N+ 2 93.0573 -0.33
94.0288 C5H4NO+ 2 94.0287 0.32
94.0652 C6H8N+ 2 94.0651 0.26
95.049 C6H7O+ 2 95.0491 -0.96
95.0604 C5H7N2+ 1 95.0604 0.48
95.073 C6H9N+ 2 95.073 0.31
96.0444 C5H6NO+ 2 96.0444 -0.31
96.0809 C6H10N+ 2 96.0808 0.98
97.0397 C4H5N2O+ 1 97.0396 0.32
97.0761 C5H9N2+ 1 97.076 0.36
98.0964 C6H12N+ 2 98.0964 0.14
99.0917 C5H11N2+ 1 99.0917 0.15
100.0757 C5H10NO+ 2 100.0757 0.2
103.0542 C8H7+ 2 103.0542 -0.16
104.0495 C7H6N+ 2 104.0495 0.43
105.0448 C6H5N2+ 1 105.0447 0.34
106.0526 C6H6N2+ 1 106.0525 0.29
106.0651 C7H8N+ 2 106.0651 -0.05
107.0604 C6H7N2+ 1 107.0604 0.24
107.073 C7H9N+ 2 107.073 0.09
108.0443 C6H6NO+ 2 108.0444 -0.37
108.0808 C7H10N+ 2 108.0808 0.32
109.0522 C6H7NO+ 2 109.0522 0.04
109.076 C6H9N2+ 1 109.076 -0.32
110.0601 C6H8NO+ 2 110.06 0.18
115.0542 C9H7+ 2 115.0542 0.03
118.065 C3H7FN4+ 2 118.0649 0.63
119.0604 C7H7N2+ 1 119.0604 0.13
120.068 C7H8N2+ 1 120.0682 -1.33
120.0807 C8H10N+ 2 120.0808 -0.8
121.076 C7H9N2+ 1 121.076 0.21
122.0598 C2H7FN4O+ 2 122.0598 -0.09
122.0839 C7H10N2+ 1 122.0838 0.49
122.0967 C8H12N+ 2 122.0964 2.57
123.0679 C7H9NO+ 2 123.0679 -0.12
123.0917 C7H11N2+ 1 123.0917 0.04
124.0757 C7H10NO+ 2 124.0757 0.08
125.071 C6H9N2O+ 1 125.0709 0.33
130.0651 C9H8N+ 2 130.0651 0.11
131.0604 C8H7N2+ 1 131.0604 0.19
131.0729 C9H9N+ 2 131.073 -0.23
132.0681 C8H8N2+ 1 132.0682 -0.53
132.0808 C9H10N+ 2 132.0808 0.18
133.0448 C9H6F+ 1 133.0448 -0.11
133.0762 C8H9N2+ 1 133.076 1.39
134.0601 C8H8NO+ 2 134.06 0.15
135.0553 C7H7N2O+ 1 135.0553 -0.14
135.0915 C8H11N2+ 1 135.0917 -1.44
147.0917 C9H11N2+ 1 147.0917 -0.03
148.0995 C9H12N2+ 1 148.0995 0
148.1121 C10H14N+ 2 148.1121 -0.11
149.071 C8H9N2O+ 1 149.0709 0.27
150.0788 C8H10N2O+ 1 150.0788 0.24
161.071 C9H9N2O+ 1 161.0709 0.38
162.0475 C10H7FO+ 1 162.0475 -0.03
163.0865 C9H11N2O+ 1 163.0866 -0.3
163.1231 C10H15N2+ 1 163.123 0.58
167.0816 C8H11N2O2+ 1 167.0815 0.34
175.0864 C10H11N2O+ 1 175.0866 -0.91
176.0946 C10H12N2O+ 1 176.0944 0.94
189.102 C11H13N2O+ 1 189.1022 -1.27
191.1179 C11H15N2O+ 1 191.1179 -0.1
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
50.0151 165516 2
51.0229 96671.6 1
52.0182 104857.4 1
53.0022 3508174.8 51
53.0386 3297976.8 48
53.9975 1076707 15
54.0339 5005870.5 73
55.0542 68442712 999
56.0129 70413.7 1
56.0494 490003.2 7
58.0652 95267.1 1
63.0229 136492.7 1
64.0308 163802.6 2
65.0386 17760064 259
66.0338 344471.8 5
66.0464 1544223.4 22
67.0178 5802528.5 84
67.0417 10094681 147
67.0542 10585633 154
68.0495 47378904 691
69.0335 46823532 683
70.0287 136966.4 1
70.0651 174520.6 2
77.0385 172379.8 2
78.0338 673822.6 9
78.0463 281950.3 4
79.0416 142740.9 2
79.0542 2219254.8 32
80.0494 10174724 148
81.0335 512761.2 7
81.0447 331012.1 4
81.0573 1966576 28
82.0651 51627444 753
83.0729 81762 1
91.0417 2491411.5 36
91.0542 518148.6 7
92.0495 1183176.9 17
93.0334 86274.1 1
93.0573 552526.1 8
94.0288 473235.5 6
94.0652 4550379.5 66
95.049 925740.2 13
95.0604 555048.8 8
95.073 1594401 23
96.0444 514132.5 7
96.0809 118480.7 1
97.0397 257973.7 3
97.0761 176344.7 2
98.0964 341276.2 4
99.0917 1205746.5 17
100.0757 111820.2 1
103.0542 169911.3 2
104.0495 961078.8 14
105.0448 1294241.8 18
106.0526 528139.8 7
106.0651 2202748.8 32
107.0604 1961972.5 28
107.073 5347192 78
108.0443 1481056.6 21
108.0808 648683 9
109.0522 95609.1 1
109.076 165487.7 2
110.0601 14050293 205
115.0542 94841.3 1
118.065 335943.6 4
119.0604 856319.8 12
120.068 173304.1 2
120.0807 638240.9 9
121.076 3224900 47
122.0598 298268.5 4
122.0839 1190567.4 17
122.0967 103621 1
123.0679 842086.5 12
123.0917 400009.5 5
124.0757 413632.2 6
125.071 3648261.5 53
130.0651 460743.8 6
131.0604 730810.2 10
131.0729 138421.9 2
132.0681 553962 8
132.0808 1853278.4 27
133.0448 140105.3 2
133.0762 546979.2 7
134.0601 105882.5 1
135.0553 2482031.8 36
135.0915 309554.9 4
147.0917 600184.7 8
148.0995 268633 3
148.1121 524320.6 7
149.071 2468487.2 36
150.0788 8174099.5 119
161.071 1871972.9 27
162.0475 146128.2 2
163.0865 1963584 28
163.1231 1175976 17
167.0816 133442.3 1
175.0864 794978.1 11
176.0946 91029.8 1
189.102 84565.3 1
191.1179 8225827 120
//
