ACCESSION: MSBNK-Eawag-EQ327803
RECORD_TITLE: Mianserin-N-Oxide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0229-5490000000-a32981417a9407675261
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 -0.54
58.0526 C2H6N2+ 1 58.0525 0.52
58.0651 C3H8N+ 1 58.0651 -0.79
68.0494 C4H6N+ 1 68.0495 -0.96
69.0573 C4H7N+ 1 69.0573 0.14
70.0651 C4H8N+ 1 70.0651 -0.65
71.0603 C3H7N2+ 1 71.0604 -0.63
71.0729 C4H9N+ 1 71.073 -0.71
72.0807 C4H10N+ 1 72.0808 -0.91
73.0759 C3H9N2+ 1 73.076 -1.16
74.06 C3H8NO+ 1 74.06 -0.95
85.076 C4H9N2+ 1 85.076 -0.76
86.0838 C4H10N2+ 1 86.0838 -0.93
88.0756 C4H10NO+ 1 88.0757 -0.69
91.0542 C7H7+ 1 91.0542 -0.29
106.0652 C7H8N+ 1 106.0651 0.42
115.0541 C9H7+ 1 115.0542 -1.01
117.0697 C9H9+ 1 117.0699 -1.17
118.065 C8H8N+ 1 118.0651 -1.06
120.0806 C8H10N+ 1 120.0808 -1.38
129.0698 C10H9+ 1 129.0699 -0.28
130.065 C9H8N+ 1 130.0651 -0.66
132.0807 C9H10N+ 1 132.0808 -0.27
136.0758 C8H10NO+ 1 136.0757 0.51
144.0807 C10H10N+ 1 144.0808 -0.25
145.0885 C10H11N+ 1 145.0886 -0.42
146.0966 C10H12N+ 1 146.0964 1.4
158.0964 C11H12N+ 1 158.0964 -0.23
159.0918 C10H11N2+ 1 159.0917 0.54
160.1119 C11H14N+ 1 160.1121 -1.41
165.0692 C13H9+ 1 165.0699 -4.22
167.0855 C13H11+ 1 167.0855 0.08
170.0964 C12H12N+ 1 170.0964 -0.27
172.1119 C12H14N+ 1 172.1121 -0.85
178.0775 C14H10+ 1 178.0777 -1.08
179.0854 C14H11+ 1 179.0855 -0.54
180.0933 C14H12+ 1 180.0934 -0.34
186.1153 C12H14N2+ 1 186.1151 0.7
191.0855 C15H11+ 1 191.0855 -0.4
192.0806 C14H10N+ 1 192.0808 -0.97
192.0932 C15H12+ 1 192.0934 -0.74
193.0886 C14H11N+ 1 193.0886 -0.11
194.0964 C14H12N+ 1 194.0964 -0.29
195.0803 C14H11O+ 1 195.0804 -0.93
203.0854 C16H11+ 1 203.0855 -0.48
204.0808 C15H10N+ 1 204.0808 -0.08
205.0884 C15H11N+ 1 205.0886 -0.83
206.0965 C15H12N+ 1 206.0964 0.21
207.1043 C15H13N+ 1 207.1043 0.24
208.1121 C15H14N+ 1 208.1121 -0.12
217.0885 C16H11N+ 1 217.0886 -0.56
218.0964 C16H12N+ 1 218.0964 -0.35
219.1043 C16H13N+ 1 219.1043 0.18
220.1121 C16H14N+ 1 220.1121 -0.07
221.1198 C16H15N+ 1 221.1199 -0.41
222.1277 C16H16N+ 1 222.1277 -0.21
224.1069 C15H14NO+ 1 224.107 -0.49
232.112 C17H14N+ 1 232.1121 -0.5
233.1069 C16H13N2+ 1 233.1073 -1.99
233.1197 C17H15N+ 1 233.1199 -0.82
234.1278 C17H16N+ 1 234.1277 0.23
235.123 C16H15N2+ 1 235.123 -0.11
236.1307 C16H16N2+ 1 236.1308 -0.59
238.1222 C16H16NO+ 1 238.1226 -1.93
247.1227 C17H15N2+ 1 247.123 -1.19
248.1308 C17H16N2+ 1 248.1308 -0.16
249.1385 C17H17N2+ 1 249.1386 -0.34
261.1385 C18H17N2+ 1 261.1386 -0.59
262.1463 C18H18N2+ 1 262.1464 -0.38
263.1542 C18H19N2+ 1 263.1543 -0.32
264.162 C18H20N2+ 1 264.1621 -0.23
266.1407 C17H18N2O+ 1 266.1414 -2.57
281.1647 C18H21N2O+ 1 281.1648 -0.43
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
56.0495 2653610 11
57.0573 2265249.2 10
58.0526 2431651 10
58.0651 7794201.5 34
68.0494 229479.8 1
69.0573 1151836.6 5
70.0651 87571720 387
71.0603 14931641 66
71.0729 38103932 168
72.0807 210150848 929
73.0759 3973967.8 17
74.06 8914565 39
85.076 14520957 64
86.0838 13943560 61
88.0756 2840246.8 12
91.0542 812681.5 3
106.0652 403548 1
115.0541 2552170 11
117.0697 2206364 9
118.065 2308318.2 10
120.0806 348316.7 1
129.0698 851417.2 3
130.065 745737.3 3
132.0807 1506630 6
136.0758 257373.3 1
144.0807 8766206 38
145.0885 1224701.8 5
146.0966 817575.9 3
158.0964 54464012 240
159.0918 295680.8 1
160.1119 383342.4 1
165.0692 737731.3 3
167.0855 766294.4 3
170.0964 1629724.2 7
172.1119 699967.2 3
178.0775 6477257.5 28
179.0854 21262350 94
180.0933 2118489.5 9
186.1153 308672.8 1
191.0855 101247000 447
192.0806 9253413 40
192.0932 2840020 12
193.0886 91644176 405
194.0964 4110736.5 18
195.0803 923095.5 4
203.0854 970751.2 4
204.0808 858401.2 3
205.0884 3508900.2 15
206.0965 6181921.5 27
207.1043 6232108 27
208.1121 39855936 176
217.0885 1391292.1 6
218.0964 6132710.5 27
219.1043 4123047.5 18
220.1121 217457744 961
221.1198 33161222 146
222.1277 1166218.4 5
224.1069 2670070.2 11
232.112 4637719.5 20
233.1069 1013911.8 4
233.1197 1226397.9 5
234.1278 3216750.2 14
235.123 6923230 30
236.1307 1275753.8 5
238.1222 345266.5 1
247.1227 2057679.6 9
248.1308 41684752 184
249.1385 21368048 94
261.1385 3949641.5 17
262.1463 2924383.5 12
263.1542 225914976 999
264.162 67830208 299
266.1407 876461.5 3
281.1647 5747721.5 25
//
