ACCESSION: MSBNK-Eawag-EQ327806
RECORD_TITLE: Mianserin-N-Oxide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-006x-3930000000-eb20d9932e04bb8106d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.26
56.0495 C3H6N+ 1 56.0495 -0.46
57.0573 C3H7N+ 1 57.0573 -0.54
58.0651 C3H8N+ 1 58.0651 -0.27
65.0385 C5H5+ 1 65.0386 -0.87
66.0464 C5H6+ 1 66.0464 -0.78
68.0255 C4H4O+ 1 68.0257 -1.71
70.0651 C4H8N+ 1 70.0651 -0.51
71.0603 C3H7N2+ 1 71.0604 -0.77
71.0729 C4H9N+ 1 71.073 -0.57
72.0807 C4H10N+ 1 72.0808 -0.77
74.06 C3H8NO+ 1 74.06 -0.95
77.0385 C6H5+ 1 77.0386 -0.73
79.0541 C6H7+ 1 79.0542 -1.6
83.0601 C4H7N2+ 1 83.0604 -2.82
85.076 C4H9N2+ 1 85.076 -0.06
88.0757 C4H10NO+ 1 88.0757 0.34
89.0385 C7H5+ 1 89.0386 -0.75
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 0.48
95.0491 C6H7O+ 1 95.0491 -0.33
103.0542 C8H7+ 1 103.0542 -0.36
104.0495 C7H6N+ 1 104.0495 0.04
105.0446 C6H5N2+ 1 105.0447 -1.47
105.07 C8H9+ 1 105.0699 1.08
106.0652 C7H8N+ 1 106.0651 0.23
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.57
116.0619 C9H8+ 1 116.0621 -1.22
117.0572 C8H7N+ 1 117.0573 -0.52
117.0698 C9H9+ 1 117.0699 -0.4
118.0651 C8H8N+ 1 118.0651 -0.39
128.0496 C9H6N+ 1 128.0495 1.05
128.062 C10H8+ 1 128.0621 -0.33
129.0698 C10H9+ 1 129.0699 -0.75
130.0651 C9H8N+ 1 130.0651 -0.35
131.073 C9H9N+ 1 131.073 0.3
132.0807 C9H10N+ 1 132.0808 -0.27
134.06 C8H8NO+ 1 134.06 -0.52
142.0653 C10H8N+ 1 142.0651 1.23
143.0729 C10H9N+ 1 143.073 -0.35
144.0808 C10H10N+ 1 144.0808 -0.11
145.0649 C10H9O+ 1 145.0648 0.47
146.0599 C9H8NO+ 1 146.06 -1.03
146.0964 C10H12N+ 1 146.0964 -0.38
152.062 C12H8+ 1 152.0621 -0.27
153.0698 C12H9+ 1 153.0699 -0.31
155.0601 C10H7N2+ 1 155.0604 -1.77
156.0807 C11H10N+ 1 156.0808 -0.61
157.0885 C11H11N+ 1 157.0886 -0.45
158.0963 C11H12N+ 1 158.0964 -0.61
164.0617 C13H8+ 1 164.0621 -2.33
165.0699 C13H9+ 1 165.0699 -0.04
166.0653 C12H8N+ 1 166.0651 1.35
166.0777 C13H10+ 1 166.0777 0.05
167.0729 C12H9N+ 1 167.073 -0.24
167.0854 C13H11+ 1 167.0855 -0.76
171.0917 C11H11N2+ 1 171.0917 0.15
176.0618 C14H8+ 1 176.0621 -1.66
177.0572 C13H7N+ 1 177.0573 -0.79
177.0698 C14H9+ 1 177.0699 -0.21
178.0777 C14H10+ 1 178.0777 -0.23
179.0855 C14H11+ 1 179.0855 -0.32
180.0808 C13H10N+ 1 180.0808 0.02
185.1076 C12H13N2+ 1 185.1073 1.59
189.07 C15H9+ 1 189.0699 0.65
190.0651 C14H8N+ 1 190.0651 -0.14
190.0776 C15H10+ 1 190.0777 -0.59
191.0729 C14H9N+ 1 191.073 0
191.0855 C15H11+ 1 191.0855 -0.35
192.0807 C14H10N+ 1 192.0808 -0.39
193.0886 C14H11N+ 1 193.0886 -0.06
194.0964 C14H12N+ 1 194.0964 -0.18
196.0756 C13H10NO+ 1 196.0757 -0.56
202.0775 C16H10+ 1 202.0777 -0.8
203.0855 C16H11+ 1 203.0855 -0.38
204.0808 C15H10N+ 1 204.0808 0.17
204.093 C16H12+ 1 204.0934 -1.72
205.0886 C15H11N+ 1 205.0886 -0.05
206.0964 C15H12N+ 1 206.0964 -0.32
207.1041 C15H13N+ 1 207.1043 -0.87
208.1124 C15H14N+ 1 208.1121 1.65
210.0919 C14H12NO+ 1 210.0913 2.57
215.0855 C17H11+ 1 215.0855 -0.36
216.0805 C16H10N+ 1 216.0808 -1.18
217.0886 C16H11N+ 1 217.0886 -0.1
218.0964 C16H12N+ 1 218.0964 -0.26
219.0917 C15H11N2+ 1 219.0917 0.02
219.1042 C16H13N+ 1 219.1043 -0.32
220.1121 C16H14N+ 1 220.1121 0.06
230.0963 C17H12N+ 1 230.0964 -0.37
231.0923 C16H11N2+ 1 231.0917 2.71
231.1043 C17H13N+ 1 231.1043 0.26
232.0993 C16H12N2+ 1 232.0995 -1.08
232.1119 C17H14N+ 1 232.1121 -0.63
233.1073 C16H13N2+ 1 233.1073 -0.11
235.1226 C16H15N2+ 1 235.123 -1.47
245.1067 C17H13N2+ 1 245.1073 -2.55
246.1157 C17H14N2+ 1 246.1151 2.19
247.123 C17H15N2+ 1 247.123 0.1
248.1305 C17H16N2+ 1 248.1308 -1.09
249.1385 C17H17N2+ 1 249.1386 -0.34
261.1386 C18H17N2+ 1 261.1386 -0.25
263.154 C18H19N2+ 1 263.1543 -1.12
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
53.0385 187376.8 1
56.0495 12381483 73
57.0573 4335492 25
58.0651 8746177 52
65.0385 1342003.2 8
66.0464 2026854.5 12
68.0255 205708.5 1
70.0651 34581148 206
71.0603 5743153 34
71.0729 10121046 60
72.0807 123820496 738
74.06 3215421.2 19
77.0385 613252.5 3
79.0541 264879.1 1
83.0601 232302.8 1
85.076 3630138.5 21
88.0757 289903.5 1
89.0385 5742926.5 34
90.0464 18226636 108
91.0542 12931407 77
92.0495 244793.8 1
95.0491 902856.1 5
103.0542 2355877 14
104.0495 987083.6 5
105.0446 562835 3
105.07 301486.6 1
106.0652 1251975.6 7
115.0542 41604388 248
116.0494 3616778 21
116.0619 812352.2 4
117.0572 2562297.5 15
117.0698 12851787 76
118.0651 6090908 36
128.0496 1384571.6 8
128.062 1131052.1 6
129.0698 1238155.4 7
130.0651 4223243 25
131.073 952497.4 5
132.0807 1496685.4 8
134.06 243896 1
142.0653 1407631.8 8
143.0729 4594286.5 27
144.0808 8545527 50
145.0649 243867.9 1
146.0599 740588.9 4
146.0964 204982.1 1
152.062 3296720.2 19
153.0698 664371.2 3
155.0601 335505.5 2
156.0807 186332.1 1
157.0885 601675.6 3
158.0963 4505657.5 26
164.0617 746451.6 4
165.0699 46114576 274
166.0653 803988.1 4
166.0777 10093456 60
167.0729 7157680.5 42
167.0854 1029220.6 6
171.0917 1337850.9 7
176.0618 656052 3
177.0572 850419.5 5
177.0698 1908569.6 11
178.0777 65528172 390
179.0855 20689426 123
180.0808 1000989.7 5
185.1076 601604 3
189.07 1240293.2 7
190.0651 5636101 33
190.0776 2163683.8 12
191.0729 5723713.5 34
191.0855 36031332 214
192.0807 89319800 532
193.0886 167536608 999
194.0964 2078398.8 12
196.0756 301487.5 1
202.0775 5891098 35
203.0855 7207488 42
204.0808 24249606 144
204.093 2394594.5 14
205.0886 9561829 57
206.0964 8420794 50
207.1041 1567595.5 9
208.1124 1963832.4 11
210.0919 234358.6 1
215.0855 282119.2 1
216.0805 1495672 8
217.0886 9760891 58
218.0964 12437598 74
219.0917 6342345 37
219.1042 8967363 53
220.1121 106099920 632
230.0963 1881408.4 11
231.0923 354778.4 2
231.1043 1394073.9 8
232.0993 1150503.8 6
232.1119 1598898.2 9
233.1073 11284339 67
235.1226 899578.8 5
245.1067 609431.7 3
246.1157 332164.3 1
247.123 8394737 50
248.1305 2147403.8 12
249.1385 6793914.5 40
261.1386 935771.1 5
263.154 1120118.4 6
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