ACCESSION: MSBNK-Eawag-EQ327804
RECORD_TITLE: Mianserin-N-Oxide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00dl-7970000000-d3bd9dee452299904094
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.64
57.0573 C3H7N+ 1 57.0573 -0.54
58.0525 C2H6N2+ 1 58.0525 -1.03
58.0651 C3H8N+ 1 58.0651 -0.79
69.0572 C4H7N+ 1 69.0573 -1.17
70.0651 C4H8N+ 1 70.0651 -0.79
71.0603 C3H7N2+ 1 71.0604 -0.63
71.0729 C4H9N+ 1 71.073 -0.85
72.0807 C4H10N+ 1 72.0808 -1.19
73.076 C3H9N2+ 1 73.076 -0.89
74.06 C3H8NO+ 1 74.06 -1.22
83.0602 C4H7N2+ 1 83.0604 -2.1
85.076 C4H9N2+ 1 85.076 -0.88
86.0837 C4H10N2+ 1 86.0838 -1.27
88.0757 C4H10NO+ 1 88.0757 0
91.0542 C7H7+ 1 91.0542 -0.62
103.0542 C8H7+ 1 103.0542 0.23
104.0495 C7H6N+ 1 104.0495 0.04
105.0699 C8H9+ 1 105.0699 -0.25
106.0651 C7H8N+ 1 106.0651 -0.43
115.0542 C9H7+ 1 115.0542 -0.49
116.0494 C8H6N+ 1 116.0495 -0.48
117.0698 C9H9+ 1 117.0699 -0.74
118.065 C8H8N+ 1 118.0651 -0.73
120.0807 C8H10N+ 1 120.0808 -0.21
129.0698 C10H9+ 1 129.0699 -0.36
130.065 C9H8N+ 1 130.0651 -1.27
131.0731 C9H9N+ 1 131.073 1.29
132.0808 C9H10N+ 1 132.0808 0.18
142.0652 C10H8N+ 1 142.0651 0.8
143.0728 C10H9N+ 1 143.073 -0.98
144.0807 C10H10N+ 1 144.0808 -0.32
145.0761 C9H9N2+ 1 145.076 0.59
145.0885 C10H11N+ 1 145.0886 -0.63
146.0965 C10H12N+ 1 146.0964 0.37
157.0885 C11H11N+ 1 157.0886 -0.45
158.0964 C11H12N+ 1 158.0964 -0.42
165.0697 C13H9+ 1 165.0699 -1.19
166.0779 C13H10+ 1 166.0777 1.25
167.0727 C12H9N+ 1 167.073 -1.44
167.0857 C13H11+ 1 167.0855 0.92
170.0964 C12H12N+ 1 170.0964 -0.15
171.0915 C11H11N2+ 1 171.0917 -0.9
178.0776 C14H10+ 1 178.0777 -0.68
179.0854 C14H11+ 1 179.0855 -0.54
180.0934 C14H12+ 1 180.0934 0.38
186.1153 C12H14N2+ 1 186.1151 0.86
189.0696 C15H9+ 1 189.0699 -1.62
190.0649 C14H8N+ 1 190.0651 -1.35
191.0854 C15H11+ 1 191.0855 -0.51
192.0806 C14H10N+ 1 192.0808 -0.86
192.0932 C15H12+ 1 192.0934 -0.89
193.0885 C14H11N+ 1 193.0886 -0.37
194.0965 C14H12N+ 1 194.0964 0.12
202.0775 C16H10+ 1 202.0777 -0.95
203.0854 C16H11+ 1 203.0855 -0.67
204.0805 C15H10N+ 1 204.0808 -1.11
204.0931 C16H12+ 1 204.0934 -1.04
205.0886 C15H11N+ 1 205.0886 -0.05
206.0964 C15H12N+ 1 206.0964 -0.32
207.1041 C15H13N+ 1 207.1043 -0.58
208.112 C15H14N+ 1 208.1121 -0.27
209.0837 C14H11NO+ 1 209.0835 0.88
210.0914 C14H12NO+ 1 210.0913 0.05
217.0885 C16H11N+ 1 217.0886 -0.51
218.0963 C16H12N+ 1 218.0964 -0.39
219.092 C15H11N2+ 1 219.0917 1.48
219.1042 C16H13N+ 1 219.1043 -0.1
220.112 C16H14N+ 1 220.1121 -0.3
221.1199 C16H15N+ 1 221.1199 -0.14
222.1279 C16H16N+ 1 222.1277 0.92
224.1068 C15H14NO+ 1 224.107 -0.85
230.0962 C17H12N+ 1 230.0964 -0.76
231.1043 C17H13N+ 1 231.1043 0.26
232.1119 C17H14N+ 1 232.1121 -0.93
233.1073 C16H13N2+ 1 233.1073 -0.28
233.1191 C17H15N+ 1 233.1199 -3.52
234.1274 C17H16N+ 1 234.1277 -1.26
235.1229 C16H15N2+ 1 235.123 -0.32
246.1159 C17H14N2+ 1 246.1151 3.13
247.1228 C17H15N2+ 1 247.123 -0.51
248.1307 C17H16N2+ 1 248.1308 -0.44
249.1385 C17H17N2+ 1 249.1386 -0.42
261.1384 C18H17N2+ 1 261.1386 -0.82
262.1464 C18H18N2+ 1 262.1464 -0.27
263.1541 C18H19N2+ 1 263.1543 -0.55
264.1623 C18H20N2+ 1 264.1621 0.91
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
56.0494 8591730 32
57.0573 3772530.8 14
58.0525 3006248 11
58.0651 10762954 41
69.0572 661234.8 2
70.0651 79638112 304
71.0603 14302201 54
71.0729 45906976 175
72.0807 261349792 999
73.076 767469 2
74.06 10827883 41
83.0602 329714.9 1
85.076 12402595 47
86.0837 3215388 12
88.0757 2559320.8 9
91.0542 3836980 14
103.0542 915191.4 3
104.0495 751793.8 2
105.0699 848129.1 3
106.0651 953984.8 3
115.0542 17946994 68
116.0494 856169.6 3
117.0698 12994177 49
118.065 9003520 34
120.0807 381698 1
129.0698 1682216.9 6
130.065 1757528 6
131.0731 639225.2 2
132.0808 1320320.6 5
142.0652 411987.4 1
143.0728 1768118.8 6
144.0807 17727110 67
145.0761 282726 1
145.0885 2080573.1 7
146.0965 1006639.6 3
157.0885 320872.4 1
158.0964 64645780 247
165.0697 2287004.5 8
166.0779 1824266.2 6
167.0727 305699.5 1
167.0857 1858788.9 7
170.0964 1140219.2 4
171.0915 725385 2
178.0776 19522714 74
179.0854 37820572 144
180.0934 1380512.9 5
186.1153 346180.8 1
189.0696 264755.9 1
190.0649 713403.9 2
191.0854 75966720 290
192.0806 38121444 145
192.0932 3267306.2 12
193.0885 217921360 832
194.0965 5296718.5 20
202.0775 767467.4 2
203.0854 6444814 24
204.0805 6189588.5 23
204.0931 731847.2 2
205.0886 8161270.5 31
206.0964 9440264 36
207.1041 5987667 22
208.112 22955802 87
209.0837 378281.7 1
210.0914 277647.2 1
217.0885 4661755 17
218.0963 11662001 44
219.092 1880667.1 7
219.1042 3362876.5 12
220.112 227394896 869
221.1199 5014393 19
222.1279 1297328.1 4
224.1068 680968.4 2
230.0962 353276.7 1
231.1043 655091.5 2
232.1119 6892610 26
233.1073 6996744 26
233.1191 651318 2
234.1274 2176290.8 8
235.1229 8684090 33
246.1159 363621.2 1
247.1228 10032421 38
248.1307 45768216 174
249.1385 23754546 90
261.1384 4558830.5 17
262.1464 3331758.5 12
263.1541 46041548 175
264.1623 2569319.2 9
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