ACCESSION: MSBNK-Eawag-EQ327809
RECORD_TITLE: Mianserin-N-Oxide; 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 3278
CH$NAME: Mianserin-N-Oxide
CH$NAME: 1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine 2-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20N2O
CH$EXACT_MASS: 280.15756
CH$SMILES: C[N+]1(CCN2c3ccccc3Cc4ccccc4C2C1)[O-]
CH$IUPAC: InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3
CH$LINK: CAS
62510-46-7
CH$LINK: PUBCHEM
CID:3085244
CH$LINK: INCHIKEY
VVDXWJOYXVNLLQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2342189
CH$LINK: COMPTOX
DTXSID70891482
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 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 281.1644
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1648
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$SPLASH: splash10-029i-3900000000-2953772e79e7d963a819
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.64
56.0495 C3H6N+ 1 56.0495 -0.28
57.0573 C3H7N+ 1 57.0573 -0.71
58.0651 C3H8N+ 1 58.0651 -0.1
61.0072 C5H+ 1 61.0073 -0.93
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.42
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.63
70.065 C4H8N+ 1 70.0651 -1.37
71.0603 C3H7N2+ 1 71.0604 -1.05
71.0729 C4H9N+ 1 71.073 -0.57
72.0807 C4H10N+ 1 72.0808 -0.77
74.015 C6H2+ 1 74.0151 -1.51
75.0228 C6H3+ 1 75.0229 -1.69
76.0307 C6H4+ 1 76.0308 -1.2
77.0385 C6H5+ 1 77.0386 -1.12
78.0463 C6H6+ 1 78.0464 -0.92
87.023 C7H3+ 1 87.0229 0.5
88.0307 C7H4+ 1 88.0308 -0.81
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.18
95.0491 C6H7O+ 1 95.0491 -0.22
102.0464 C8H6+ 1 102.0464 -0.31
103.0541 C8H7+ 1 103.0542 -0.84
105.0447 C6H5N2+ 1 105.0447 -0.33
113.0385 C9H5+ 1 113.0386 -0.94
114.0337 C8H4N+ 1 114.0338 -0.75
114.0464 C9H6+ 1 114.0464 -0.28
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.57
116.0623 C9H8+ 1 116.0621 2.31
117.0573 C8H7N+ 1 117.0573 0.34
119.0491 C8H7O+ 1 119.0491 0.07
126.0464 C10H6+ 1 126.0464 -0.33
127.0542 C10H7+ 1 127.0542 -0.37
128.0495 C9H6N+ 1 128.0495 -0.12
128.062 C10H8+ 1 128.0621 -0.4
129.0446 C8H5N2+ 1 129.0447 -0.58
129.0572 C9H7N+ 1 129.0573 -0.7
130.065 C9H8N+ 1 130.0651 -0.66
139.0542 C11H7+ 1 139.0542 -0.12
140.0494 C10H6N+ 1 140.0495 -0.54
140.0615 C11H8+ 1 140.0621 -4.3
141.0574 C10H7N+ 1 141.0573 0.92
141.0699 C11H9+ 1 141.0699 -0.12
142.0653 C10H8N+ 1 142.0651 1.02
143.0728 C10H9N+ 1 143.073 -0.7
145.0646 C10H9O+ 1 145.0648 -1.32
146.0601 C9H8NO+ 1 146.06 0.61
150.0464 C12H6+ 1 150.0464 -0.08
151.0541 C12H7+ 1 151.0542 -0.57
152.062 C12H8+ 1 152.0621 -0.14
153.0571 C11H7N+ 1 153.0573 -1.38
153.0698 C12H9+ 1 153.0699 -0.44
155.0602 C10H7N2+ 1 155.0604 -1.13
162.0462 C13H6+ 1 162.0464 -0.94
163.0542 C13H7+ 1 163.0542 -0.35
164.0503 C12H6N+ 1 164.0495 4.84
164.062 C13H8+ 1 164.0621 -0.56
165.0699 C13H9+ 1 165.0699 -0.04
166.0652 C12H8N+ 1 166.0651 0.27
167.0728 C12H9N+ 1 167.073 -0.72
168.0569 C12H8O+ 1 168.057 -0.39
169.0647 C12H9O+ 1 169.0648 -0.36
170.0602 C11H8NO+ 1 170.06 0.88
175.0542 C14H7+ 1 175.0542 -0.32
176.062 C14H8+ 1 176.0621 -0.29
177.0575 C13H7N+ 1 177.0573 1.3
177.0697 C14H9+ 1 177.0699 -0.72
178.0776 C14H10+ 1 178.0777 -0.57
179.0603 C12H7N2+ 1 179.0604 -0.25
179.073 C13H9N+ 1 179.073 0.22
180.0809 C13H10N+ 1 180.0808 0.69
181.0644 C13H9O+ 1 181.0648 -2.05
187.0541 C15H7+ 1 187.0542 -0.62
188.0496 C14H6N+ 1 188.0495 0.87
188.0621 C15H8+ 1 188.0621 0.04
189.0574 C14H7N+ 1 189.0573 0.68
189.0698 C15H9+ 1 189.0699 -0.46
190.065 C14H8N+ 1 190.0651 -0.45
191.0729 C14H9N+ 1 191.073 -0.42
191.0862 C15H11+ 1 191.0855 3.58
192.0806 C14H10N+ 1 192.0808 -0.86
193.089 C14H11N+ 1 193.0886 2.07
194.0599 C13H8NO+ 1 194.06 -0.62
195.0805 C14H11O+ 1 195.0804 0.4
196.0519 C13H8O2+ 1 196.0519 -0.16
200.0621 C16H8+ 1 200.0621 0.14
201.0699 C16H9+ 1 201.0699 0.02
202.0777 C16H10+ 1 202.0777 -0.21
203.0729 C15H9N+ 1 203.073 -0.45
204.0809 C15H10N+ 1 204.0808 0.46
205.0648 C15H9O+ 1 205.0648 0.24
205.0755 C14H9N2+ 1 205.076 -2.56
214.0647 C16H8N+ 1 214.0651 -1.94
215.0727 C16H9N+ 1 215.073 -1.12
216.0807 C16H10N+ 1 216.0808 -0.12
217.0886 C16H11N+ 1 217.0886 0.04
218.0843 C15H10N2+ 1 218.0838 2.11
218.0963 C16H12N+ 1 218.0964 -0.39
219.0801 C16H11O+ 1 219.0804 -1.42
219.1041 C16H13N+ 1 219.1043 -0.83
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
50.0151 3268839.5 42
51.0229 4193457.5 54
53.0022 785731.4 10
53.0386 1643013.5 21
54.0339 199812.9 2
56.0495 9039831 118
57.0573 1726550.8 22
58.0651 1926858.9 25
61.0072 1063438.8 13
62.0151 4501924.5 58
63.0229 25232792 330
64.0307 4895514.5 64
65.0386 13526854 177
66.0464 628076.1 8
70.065 2232855 29
71.0603 318787.1 4
71.0729 231405.7 3
72.0807 2965800.2 38
74.015 1101567.6 14
75.0228 3773487.5 49
76.0307 825941.9 10
77.0385 3603539.2 47
78.0463 2003675.1 26
87.023 1729781.8 22
88.0307 883499.4 11
89.0385 76333944 999
90.0464 6252953 81
91.0542 10003847 130
95.0491 5700227.5 74
102.0464 4523629.5 59
103.0541 1592053.4 20
105.0447 3343160.5 43
113.0385 4366848.5 57
114.0337 996195 13
114.0464 937317.1 12
115.0542 43988812 575
116.0494 2424699.5 31
116.0623 146450.9 1
117.0573 1126970.9 14
119.0491 345079.5 4
126.0464 6530321 85
127.0542 1334032.1 17
128.0495 1297990.1 16
128.062 6992105.5 91
129.0446 1331165.1 17
129.0572 268598.6 3
130.065 1012081.3 13
137.0385 1002675.625 13
138.0463 1122433.625 14
139.0542 31514936 412
140.0494 10240806 134
140.0615 1012099.6 13
141.0574 353881.2 4
141.0699 191323.7 2
142.0653 319958 4
143.0728 198319 2
145.0646 1043673.4 13
146.0601 286324.3 3
150.0464 11617057 152
151.0541 4244482 55
152.062 27300894 357
153.0571 1479576.1 19
153.0698 599034.4 7
155.0602 1605393.4 21
162.0462 1358383.1 17
163.0542 42103368 551
164.0503 3778147.2 49
164.062 26167188 342
165.0699 58302888 763
166.0652 3936033.2 51
167.0728 1076924 14
168.0569 10188406 133
169.0647 16780544 219
170.0602 147244.1 1
174.0463 862628.875 11
175.0542 677258.1 8
176.062 36313700 475
177.0575 5773937 75
177.0697 10655652 139
178.066 1331232.125 17
178.0776 12627198 165
179.0603 5289549 69
179.073 860412.8 11
180.0809 353968.3 4
181.0644 344064.4 4
187.0541 1645725.1 21
188.0496 1397103.8 18
188.0621 1420383.6 18
189.0574 1950465.5 25
189.0698 13310999 174
190.065 29456858 385
191.0729 12166186 159
191.0862 669359.7 8
192.0806 2118247.5 27
193.0651 1106654.5 14
193.089 552247.9 7
194.0599 840867.2 11
195.0805 217735.9 2
196.0519 4464024.5 58
200.0621 3273298.8 42
201.0699 1421980.1 18
202.0653 988852.1875 12
202.0777 5508559 72
203.0729 4439823.5 58
204.0809 7862294.5 102
205.0648 241171.6 3
205.0755 154175.4 2
214.0647 1255447.6 16
215.0727 1335979.4 17
216.0807 10089001 132
217.0886 5582384.5 73
218.0843 346711.9 4
218.0963 1497932.2 19
219.0801 669715.5 8
219.1041 168491.8 2
//
