ACCESSION: MSBNK-Eawag-EQ327807
RECORD_TITLE: Mianserin-N-Oxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-014l-3920000000-57f4b017d981abe477e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.43
51.0229 C4H3+ 1 51.0229 -1.3
53.0386 C4H5+ 1 53.0386 -0.12
54.0338 C3H4N+ 1 54.0338 -0.66
56.0495 C3H6N+ 1 56.0495 -0.46
57.0573 C3H7N+ 1 57.0573 -0.36
58.0651 C3H8N+ 1 58.0651 -0.27
62.0151 C5H2+ 1 62.0151 -0.35
63.0228 C5H3+ 1 63.0229 -2.48
64.0307 C5H4+ 1 64.0308 -0.18
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.63
68.0258 C4H4O+ 1 68.0257 1.23
70.0651 C4H8N+ 1 70.0651 -0.65
71.0603 C3H7N2+ 1 71.0604 -0.77
71.0729 C4H9N+ 1 71.073 -0.29
72.0807 C4H10N+ 1 72.0808 -0.77
74.06 C3H8NO+ 1 74.06 -0.95
75.0227 C6H3+ 1 75.0229 -2.62
77.0384 C6H5+ 1 77.0386 -2.03
78.0463 C6H6+ 1 78.0464 -1.05
79.0542 C6H7+ 1 79.0542 -0.72
83.0603 C4H7N2+ 1 83.0604 -0.9
85.076 C4H9N2+ 1 85.076 -0.17
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.29
95.0491 C6H7O+ 1 95.0491 -0.33
102.0464 C8H6+ 1 102.0464 0.47
103.0542 C8H7+ 1 103.0542 -0.26
104.0494 C7H6N+ 1 104.0495 -1.21
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.32
106.0652 C7H8N+ 1 106.0651 0.23
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.31
116.062 C9H8+ 1 116.0621 -0.79
117.0572 C8H7N+ 1 117.0573 -0.77
117.0698 C9H9+ 1 117.0699 -0.74
118.065 C8H8N+ 1 118.0651 -0.81
126.046 C10H6+ 1 126.0464 -3.11
127.0541 C10H7+ 1 127.0542 -1.08
128.0495 C9H6N+ 1 128.0495 0.11
128.0619 C10H8+ 1 128.0621 -0.87
129.0446 C8H5N2+ 1 129.0447 -1.28
129.0573 C9H7N+ 1 129.0573 -0.39
129.07 C10H9+ 1 129.0699 0.8
130.0651 C9H8N+ 1 130.0651 -0.12
131.0729 C9H9N+ 1 131.073 -0.69
132.0807 C9H10N+ 1 132.0808 -0.19
134.06 C8H8NO+ 1 134.06 -0.6
139.0542 C11H7+ 1 139.0542 0.1
140.0492 C10H6N+ 1 140.0495 -2.04
140.0618 C11H8+ 1 140.0621 -2.08
141.057 C10H7N+ 1 141.0573 -2.13
141.0698 C11H9+ 1 141.0699 -0.61
142.065 C10H8N+ 1 142.0651 -0.6
143.073 C10H9N+ 1 143.073 0.41
144.0808 C10H10N+ 1 144.0808 0.24
146.06 C9H8NO+ 1 146.06 -0.34
151.0542 C12H7+ 1 151.0542 0.02
152.062 C12H8+ 1 152.0621 -0.27
153.0573 C11H7N+ 1 153.0573 0.19
153.0698 C12H9+ 1 153.0699 -0.7
154.065 C11H8N+ 1 154.0651 -1.14
155.0603 C10H7N2+ 1 155.0604 -0.35
156.0803 C11H10N+ 1 156.0808 -3.24
157.0886 C11H11N+ 1 157.0886 -0.26
163.0541 C13H7+ 1 163.0542 -0.72
164.0621 C13H8+ 1 164.0621 0.29
165.0699 C13H9+ 1 165.0699 -0.04
166.0652 C12H8N+ 1 166.0651 0.33
166.0775 C13H10+ 1 166.0777 -1.21
167.0729 C12H9N+ 1 167.073 -0.18
168.057 C12H8O+ 1 168.057 0.44
169.0648 C12H9O+ 1 169.0648 0.29
176.0619 C14H8+ 1 176.0621 -0.58
177.0575 C13H7N+ 1 177.0573 1.3
177.0697 C14H9+ 1 177.0699 -0.89
178.0776 C14H10+ 1 178.0777 -0.35
179.0604 C12H7N2+ 1 179.0604 0.09
179.0729 C13H9N+ 1 179.073 -0.39
179.0855 C14H11+ 1 179.0855 -0.21
180.0804 C13H10N+ 1 180.0808 -2.03
181.0648 C13H9O+ 1 181.0648 -0.01
181.0886 C13H11N+ 1 181.0886 0.22
189.0698 C15H9+ 1 189.0699 -0.41
190.065 C14H8N+ 1 190.0651 -0.5
190.0775 C15H10+ 1 190.0777 -1.27
191.0728 C14H9N+ 1 191.073 -0.58
191.0855 C15H11+ 1 191.0855 -0.4
192.0807 C14H10N+ 1 192.0808 -0.55
193.0886 C14H11N+ 1 193.0886 -0.21
194.0963 C14H12N+ 1 194.0964 -0.75
196.0524 C13H8O2+ 1 196.0519 2.65
196.0756 C13H10NO+ 1 196.0757 -0.66
200.0623 C16H8+ 1 200.0621 1.29
201.07 C16H9+ 1 201.0699 0.56
202.0776 C16H10+ 1 202.0777 -0.4
203.0729 C15H9N+ 1 203.073 -0.3
203.0854 C16H11+ 1 203.0855 -0.48
204.0808 C15H10N+ 1 204.0808 0.17
204.0927 C16H12+ 1 204.0934 -3.19
205.0885 C15H11N+ 1 205.0886 -0.39
206.0965 C15H12N+ 1 206.0964 0.36
210.0915 C14H12NO+ 1 210.0913 0.76
214.0647 C16H8N+ 1 214.0651 -1.85
215.0855 C17H11+ 1 215.0855 -0.12
216.0808 C16H10N+ 1 216.0808 0.11
217.0886 C16H11N+ 1 217.0886 0
218.0841 C15H10N2+ 1 218.0838 1.01
218.0964 C16H12N+ 1 218.0964 -0.07
219.0918 C15H11N2+ 1 219.0917 0.8
219.1042 C16H13N+ 1 219.1043 -0.32
220.112 C16H14N+ 1 220.1121 -0.16
228.081 C17H10N+ 1 228.0808 0.85
230.0963 C17H12N+ 1 230.0964 -0.5
231.0915 C16H11N2+ 1 231.0917 -0.58
231.1034 C17H13N+ 1 231.1043 -3.64
232.0997 C16H12N2+ 1 232.0995 0.99
233.1073 C16H13N2+ 1 233.1073 -0.02
245.107 C17H13N2+ 1 245.1073 -1.37
247.1228 C17H15N2+ 1 247.123 -0.63
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
50.015 588766.6 4
51.0229 312714.9 2
53.0386 1155972.2 8
54.0338 365077.4 2
56.0495 15069154 109
57.0573 5066930.5 36
58.0651 7040056 51
62.0151 319769.2 2
63.0228 2144659.5 15
64.0307 1260223.8 9
65.0386 5232299.5 37
66.0464 2964095.2 21
68.0258 190465.1 1
70.0651 18570438 134
71.0603 3344187 24
71.0729 2262808.5 16
72.0807 52145464 378
74.06 880595.2 6
75.0227 259304.1 1
77.0384 1559925.8 11
78.0463 248245.3 1
79.0542 784192.4 5
83.0603 263042.7 1
85.076 1775666.2 12
89.0385 50366196 365
90.0464 42604848 308
91.0542 18805914 136
95.0491 3450169.2 25
102.0464 621749.8 4
103.0542 4433075.5 32
104.0494 671292.8 4
105.0448 1597702.9 11
105.0699 792217.8 5
106.0652 348931.6 2
115.0542 43643864 316
116.0494 7435917 53
116.062 1277152.8 9
117.0572 3741212.8 27
117.0698 3312331.8 24
118.065 2155955.8 15
126.046 185142.2 1
127.0541 223646.8 1
128.0495 2102160.2 15
128.0619 2448134 17
129.0446 741767.2 5
129.0573 340379.2 2
129.07 284292.3 2
130.0651 3998088.5 28
131.0729 622968.4 4
132.0807 200075.6 1
134.06 217507.8 1
139.0542 1472606.2 10
140.0492 1165795.6 8
140.0618 331242.5 2
141.057 200686.1 1
141.0698 751875.1 5
142.065 2264013.5 16
143.073 3136814.2 22
144.0808 3611636.8 26
146.06 1568029.1 11
151.0542 857352.5 6
152.062 14847559 107
153.0573 310033 2
153.0698 1072738.2 7
154.065 697866.4 5
155.0603 753880.9 5
156.0803 199601.2 1
157.0886 172100.7 1
163.0541 1821759.9 13
164.0621 3769139.8 27
165.0699 137746416 999
166.0652 4455190.5 32
166.0775 3964332 28
167.0729 10490123 76
168.057 759807.4 5
169.0648 2063552.1 14
176.0619 5761349 41
177.0575 5331051 38
177.0697 8701547 63
178.0776 86373944 626
179.0604 844661.9 6
179.0729 936835.4 6
179.0855 5980967.5 43
180.0804 1879110.4 13
181.0648 343723.6 2
181.0886 253884.3 1
189.0698 11266884 81
190.065 20577064 149
190.0775 4139020.2 30
191.0728 29542260 214
191.0855 12061283 87
192.0807 72409736 525
193.0886 34551940 250
194.0963 918353.4 6
196.0524 270074.6 1
196.0756 304872.6 2
200.0623 310463.1 2
201.07 177055.1 1
202.0776 10631500 77
203.0729 2638865 19
203.0854 7256028.5 52
204.0808 46340300 336
204.0927 2545088.5 18
205.0885 7555142.5 54
206.0965 3595903.2 26
210.0915 274891 1
214.0647 183505.1 1
215.0855 258131.8 1
216.0808 6549331.5 47
217.0886 13131972 95
218.0841 3147485 22
218.0964 16562193 120
219.0918 4390199 31
219.1042 12504675 90
220.112 19799970 143
228.081 351553.2 2
230.0963 1526147.6 11
231.0915 1631885 11
231.1034 339784.6 2
232.0997 1354379.2 9
233.1073 5143192.5 37
245.107 356259.1 2
247.1228 1021299.7 7
//
