ACCESSION: MSBNK-Eawag-EQ327808
RECORD_TITLE: Mianserin-N-Oxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-014r-3910000000-6be8d6cbc05b6da11104
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 -0.31
54.0338 C3H4N+ 1 54.0338 -0.84
56.0495 C3H6N+ 1 56.0495 -0.46
57.0573 C3H7N+ 1 57.0573 -0.89
58.0651 C3H8N+ 1 58.0651 -0.61
61.0073 C5H+ 1 61.0073 0.71
62.015 C5H2+ 1 62.0151 -2.28
63.0229 C5H3+ 1 63.0229 -0.9
64.0307 C5H4+ 1 64.0308 -0.96
65.0385 C5H5+ 1 65.0386 -0.72
66.0464 C5H6+ 1 66.0464 -0.63
70.0651 C4H8N+ 1 70.0651 -0.79
71.0603 C3H7N2+ 1 71.0604 -0.91
71.0729 C4H9N+ 1 71.073 -0.15
72.0807 C4H10N+ 1 72.0808 -0.91
74.0149 C6H2+ 1 74.0151 -2.59
75.0228 C6H3+ 1 75.0229 -1.82
76.0305 C6H4+ 1 76.0308 -3.05
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 -0.66
79.0542 C6H7+ 1 79.0542 -0.97
85.0759 C4H9N2+ 1 85.076 -2.05
87.0228 C7H3+ 1 87.0229 -1.22
88.0306 C7H4+ 1 88.0308 -2.06
89.0385 C7H5+ 1 89.0386 -0.64
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 -0.4
95.0491 C6H7O+ 1 95.0491 -0.54
102.0463 C8H6+ 1 102.0464 -1.09
103.0541 C8H7+ 1 103.0542 -0.84
105.0447 C6H5N2+ 1 105.0447 -0.14
113.0385 C9H5+ 1 113.0386 -0.32
114.0337 C8H4N+ 1 114.0338 -0.75
114.0463 C9H6+ 1 114.0464 -0.98
115.0542 C9H7+ 1 115.0542 -0.32
116.0494 C8H6N+ 1 116.0495 -0.39
116.062 C9H8+ 1 116.0621 -0.62
117.0572 C8H7N+ 1 117.0573 -0.6
117.0698 C9H9+ 1 117.0699 -1
118.065 C8H8N+ 1 118.0651 -1.06
119.0491 C8H7O+ 1 119.0491 -0.26
126.0465 C10H6+ 1 126.0464 0.46
127.0541 C10H7+ 1 127.0542 -1.15
128.0496 C9H6N+ 1 128.0495 0.66
128.0619 C10H8+ 1 128.0621 -0.79
129.0444 C8H5N2+ 1 129.0447 -2.21
129.0573 C9H7N+ 1 129.0573 -0.16
130.0652 C9H8N+ 1 130.0651 0.57
139.0542 C11H7+ 1 139.0542 -0.48
140.0494 C10H6N+ 1 140.0495 -0.68
140.0618 C11H8+ 1 140.0621 -1.65
141.0573 C10H7N+ 1 141.0573 -0.29
141.0699 C11H9+ 1 141.0699 0.02
142.065 C10H8N+ 1 142.0651 -0.6
143.0729 C10H9N+ 1 143.073 -0.49
144.0808 C10H10N+ 1 144.0808 -0.11
145.0647 C10H9O+ 1 145.0648 -0.35
146.0599 C9H8NO+ 1 146.06 -0.62
150.0462 C12H6+ 1 150.0464 -1.34
151.0542 C12H7+ 1 151.0542 -0.44
152.062 C12H8+ 1 152.0621 -0.47
153.0572 C11H7N+ 1 153.0573 -0.59
153.0701 C12H9+ 1 153.0699 1.46
154.0652 C11H8N+ 1 154.0651 0.42
155.0602 C10H7N2+ 1 155.0604 -1.19
162.0463 C13H6+ 1 162.0464 -0.32
163.0541 C13H7+ 1 163.0542 -0.59
164.0496 C12H6N+ 1 164.0495 0.94
164.0619 C13H8+ 1 164.0621 -0.68
165.0698 C13H9+ 1 165.0699 -0.28
166.0651 C12H8N+ 1 166.0651 -0.4
167.0729 C12H9N+ 1 167.073 -0.36
168.0569 C12H8O+ 1 168.057 -0.28
169.0647 C12H9O+ 1 169.0648 -0.36
170.06 C11H8NO+ 1 170.06 -0.3
175.0543 C14H7+ 1 175.0542 0.3
176.062 C14H8+ 1 176.0621 -0.41
177.0576 C13H7N+ 1 177.0573 1.63
177.0697 C14H9+ 1 177.0699 -0.77
178.0776 C14H10+ 1 178.0777 -0.52
179.0602 C12H7N2+ 1 179.0604 -0.98
179.0729 C13H9N+ 1 179.073 -0.28
179.0855 C14H11+ 1 179.0855 -0.15
180.0805 C13H10N+ 1 180.0808 -1.53
181.0649 C13H9O+ 1 181.0648 0.38
181.0882 C13H11N+ 1 181.0886 -2.43
187.0541 C15H7+ 1 187.0542 -0.78
188.0493 C14H6N+ 1 188.0495 -1.04
188.0618 C15H8+ 1 188.0621 -1.23
189.0577 C14H7N+ 1 189.0573 2.38
189.0698 C15H9+ 1 189.0699 -0.46
190.065 C14H8N+ 1 190.0651 -0.61
190.0773 C15H10+ 1 190.0777 -2.22
191.0728 C14H9N+ 1 191.073 -0.63
191.0852 C15H11+ 1 191.0855 -1.76
192.0807 C14H10N+ 1 192.0808 -0.6
193.0885 C14H11N+ 1 193.0886 -0.63
194.06 C13H8NO+ 1 194.06 -0.05
195.0805 C14H11O+ 1 195.0804 0.51
196.052 C13H8O2+ 1 196.0519 0.71
200.0621 C16H8+ 1 200.0621 0.14
201.0698 C16H9+ 1 201.0699 -0.43
202.0776 C16H10+ 1 202.0777 -0.65
203.0729 C15H9N+ 1 203.073 -0.4
203.0853 C16H11+ 1 203.0855 -0.97
204.0808 C15H10N+ 1 204.0808 0.02
205.0648 C15H9O+ 1 205.0648 -0.1
205.076 C14H9N2+ 1 205.076 -0.32
205.0886 C15H11N+ 1 205.0886 0.19
206.0964 C15H12N+ 1 206.0964 0.07
214.0653 C16H8N+ 1 214.0651 0.77
215.073 C16H9N+ 1 215.073 0.37
216.0807 C16H10N+ 1 216.0808 -0.12
217.0885 C16H11N+ 1 217.0886 -0.28
218.084 C15H10N2+ 1 218.0838 0.6
218.0964 C16H12N+ 1 218.0964 0.02
219.0803 C16H11O+ 1 219.0804 -0.87
219.0919 C15H11N2+ 1 219.0917 1.03
219.1041 C16H13N+ 1 219.1043 -0.73
220.1121 C16H14N+ 1 220.1121 0.25
228.0807 C17H10N+ 1 228.0808 -0.42
230.096 C17H12N+ 1 230.0964 -1.89
231.0915 C16H11N2+ 1 231.0917 -0.8
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
50.0151 1754863.8 14
51.0229 1923745.1 15
53.0022 242972.8 1
53.0386 1669080 13
54.0338 239665.8 1
56.0495 11954763 96
57.0573 3419250 27
58.0651 4791818 38
61.0073 178412.6 1
62.015 1295827.9 10
63.0229 8850109 71
64.0307 3675624.8 29
65.0385 9404854 75
66.0464 1646071.5 13
70.0651 7367473 59
71.0603 1298532.6 10
71.0729 269913.7 2
72.0807 12792283 102
74.0149 214447.4 1
75.0228 1416768.9 11
76.0305 233908 1
77.0385 2553325.8 20
78.0464 815303.5 6
79.0542 368203.3 2
85.0759 257512.4 2
87.0228 163839.3 1
88.0306 267031.8 2
89.0385 82393072 661
90.0464 16624905 133
91.0542 15454796 124
95.0491 5429669.5 43
102.0463 1815870 14
103.0541 3218875.8 25
105.0447 2426607.2 19
113.0385 635267.8 5
114.0337 313344.1 2
114.0463 172460.1 1
115.0542 40012664 321
116.0494 3995583 32
116.062 707485.4 5
117.0572 3052885 24
117.0698 633511.7 5
118.065 323064.9 2
119.0491 209304.5 1
126.0465 1390834 11
127.0541 805058.6 6
128.0496 1835293.1 14
128.0619 4502471 36
129.0444 1239631.8 9
129.0573 818003.6 6
130.0652 2061243 16
139.0542 12419011 99
140.0494 5694729 45
140.0618 1485843.4 11
141.0573 261114.6 2
141.0699 990049.9 7
142.065 728149.9 5
143.0729 938363.8 7
144.0808 942468.2 7
145.0647 289416.6 2
146.0599 891314.3 7
150.0462 2170552 17
151.0542 2762583.5 22
152.062 29865906 239
153.0572 1856185.5 14
153.0701 1188405.2 9
154.0652 270916.6 2
155.0602 1038121.2 8
162.0463 172818.9 1
163.0541 10963266 88
164.0496 1429442.5 11
164.0619 19888652 159
165.0698 124355624 999
166.0651 7990321.5 64
167.0729 4053721.8 32
168.0569 7179136 57
169.0647 8321592.5 66
170.06 266126.5 2
175.0543 263905 2
176.062 24537214 197
177.0576 7353207 59
177.0697 16295092 130
178.0776 42745420 343
179.0602 2463074 19
179.0729 750331.7 6
179.0855 786996.5 6
180.0805 1040899.2 8
181.0649 750081.9 6
181.0882 157725.7 1
187.0541 290741 2
188.0493 260450 2
188.0618 581263 4
189.0577 1092478 8
189.0698 13889604 111
190.065 29933634 240
190.0773 2068550.2 16
191.0728 32009238 257
191.0852 2990000.8 24
192.0807 13121454 105
193.0885 4740146.5 38
194.06 326705.6 2
195.0805 269318.4 2
196.052 2126233.2 17
200.0621 1472144.5 11
201.0698 907900.2 7
202.0776 10127916 81
203.0729 4359619.5 35
203.0853 2724321.5 21
204.0808 26632500 213
205.0648 341125.3 2
205.076 685513.9 5
205.0886 1036958.1 8
206.0964 269876.2 2
214.0653 346530 2
215.073 747067.8 6
216.0807 9461037 76
217.0885 12792160 102
218.084 2797574 22
218.0964 9473364 76
219.0803 578474.4 4
219.0919 832868.6 6
219.1041 2135161.8 17
220.1121 610202.8 4
228.0807 193156.1 1
230.096 231137.6 1
231.0915 1042862.1 8
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