ACCESSION: MSBNK-Eawag-EQ327409
RECORD_TITLE: Mianserin; LC-ESI-QFT; MS2; CE: 180; 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 3274
CH$NAME: Mianserin
CH$NAME: 2-Methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20N2
CH$EXACT_MASS: 264.16265
CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42
CH$IUPAC: InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
CH$LINK: CAS
24219-97-4
CH$LINK: CHEBI
51137
CH$LINK: PUBCHEM
CID:4184
CH$LINK: INCHIKEY
UEQUQVLFIPOEMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4040
CH$LINK: COMPTOX
DTXSID6023317
AC$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 180 (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$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 265.1696
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1699
MS$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: splash10-014i-9700000000-0617c8ac60e03f3e0784
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 -0.12
53.9974 C2NO+ 1 53.9974 -0.93
54.0338 C3H4N+ 1 54.0338 -1.03
55.0178 C3H3O+ 1 55.0178 -0.38
56.0495 C3H6N+ 1 56.0495 -0.28
57.0572 C3H7N+ 1 57.0573 -1.06
58.0651 C3H8N+ 1 58.0651 -0.27
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.42
64.0307 C5H4+ 1 64.0308 -0.96
65.0386 C5H5+ 1 65.0386 -0.41
66.0463 C5H6+ 1 66.0464 -0.93
67.0415 C4H5N+ 1 67.0417 -1.65
67.0542 C5H7+ 1 67.0542 -0.7
70.0651 C4H8N+ 1 70.0651 0.2
74.015 C6H2+ 1 74.0151 -1.1
75.0228 C6H3+ 1 75.0229 -1.15
76.0307 C6H4+ 1 76.0308 -1.07
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.84
78.0464 C6H6+ 1 78.0464 -0.41
79.0541 C6H7+ 1 79.0542 -1.1
80.0494 C5H6N+ 1 80.0495 -1.19
81.0335 C5H5O+ 1 81.0335 -0.39
89.0385 C7H5+ 1 89.0386 -0.64
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.18
92.0494 C6H6N+ 1 92.0495 -0.39
93.0573 C6H7N+ 1 93.0573 -0.11
94.0412 C6H6O+ 1 94.0413 -1.45
94.0654 C6H8N+ 1 94.0651 2.6
95.0491 C6H7O+ 1 95.0491 -0.43
96.0443 C5H6NO+ 1 96.0444 -0.84
102.0464 C8H6+ 1 102.0464 -0.51
103.0542 C8H7+ 1 103.0542 -0.55
104.0494 C7H6N+ 1 104.0495 -1.21
105.0447 C6H5N2+ 1 105.0447 -0.23
106.0651 C7H8N+ 1 106.0651 -0.43
113.0384 C9H5+ 1 113.0386 -1.12
115.0542 C9H7+ 1 115.0542 -0.23
116.0494 C8H6N+ 1 116.0495 -0.74
116.062 C9H8+ 1 116.0621 -0.7
117.0572 C8H7N+ 1 117.0573 -0.52
117.0699 C9H9+ 1 117.0699 0.37
118.0651 C8H8N+ 1 118.0651 -0.13
119.0491 C8H7O+ 1 119.0491 -0.51
126.0464 C10H6+ 1 126.0464 -0.09
127.0542 C10H7+ 1 127.0542 0.18
128.0493 C9H6N+ 1 128.0495 -1.14
128.062 C10H8+ 1 128.0621 -0.56
129.0446 C8H5N2+ 1 129.0447 -0.73
129.0573 C9H7N+ 1 129.0573 -0.39
130.0651 C9H8N+ 1 130.0651 0.03
131.0729 C9H9N+ 1 131.073 -0.54
139.0542 C11H7+ 1 139.0542 -0.34
140.0492 C10H6N+ 1 140.0495 -1.75
140.062 C11H8+ 1 140.0621 -0.15
141.0573 C10H7N+ 1 141.0573 -0.22
141.07 C11H9+ 1 141.0699 0.66
142.0648 C10H8N+ 1 142.0651 -2.01
143.0728 C10H9N+ 1 143.073 -0.7
144.0807 C10H10N+ 1 144.0808 -0.25
145.0647 C10H9O+ 1 145.0648 -0.35
146.0599 C9H8NO+ 1 146.06 -1.17
150.0463 C12H6+ 1 150.0464 -0.61
151.054 C12H7+ 1 151.0542 -1.17
152.062 C12H8+ 1 152.0621 -0.47
153.0574 C11H7N+ 1 153.0573 0.78
154.065 C11H8N+ 1 154.0651 -1.08
155.0602 C10H7N2+ 1 155.0604 -0.93
163.0541 C13H7+ 1 163.0542 -0.72
164.0619 C13H8+ 1 164.0621 -0.86
165.0699 C13H9+ 1 165.0699 -0.04
166.065 C12H8N+ 1 166.0651 -0.7
167.0729 C12H9N+ 1 167.073 -0.06
168.057 C12H8O+ 1 168.057 0.26
169.0648 C12H9O+ 1 169.0648 -0.24
176.062 C14H8+ 1 176.0621 -0.24
177.0576 C13H7N+ 1 177.0573 1.8
177.0697 C14H9+ 1 177.0699 -0.89
178.0776 C14H10+ 1 178.0777 -0.4
179.0602 C12H7N2+ 1 179.0604 -0.75
179.0728 C13H9N+ 1 179.073 -0.95
180.0804 C13H10N+ 1 180.0808 -1.98
188.0619 C15H8+ 1 188.0621 -0.81
189.0698 C15H9+ 1 189.0699 -0.62
190.065 C14H8N+ 1 190.0651 -0.82
191.0728 C14H9N+ 1 191.073 -0.58
192.0805 C14H10N+ 1 192.0808 -1.18
200.0618 C16H8+ 1 200.0621 -1.36
202.065 C15H8N+ 1 202.0651 -0.42
202.0776 C16H10+ 1 202.0777 -0.65
203.0728 C15H9N+ 1 203.073 -0.55
204.0807 C15H10N+ 1 204.0808 -0.37
206.0967 C15H12N+ 1 206.0964 1.18
214.0648 C16H8N+ 1 214.0651 -1.38
215.0727 C16H9N+ 1 215.073 -0.98
216.0808 C16H10N+ 1 216.0808 0.25
217.0883 C16H11N+ 1 217.0886 -1.2
218.0843 C15H10N2+ 1 218.0838 2.06
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
50.0151 9841838 134
51.0229 22339196 304
53.0022 2451997.5 33
53.0386 8931443 121
53.9974 897927.3 12
54.0338 620916.1 8
55.0178 307377.5 4
56.0495 7513724 102
57.0572 1216027.2 16
58.0651 10591892 144
62.0151 2766157.5 37
63.0229 19480574 265
64.0307 1822300.2 24
65.0386 73295000 999
66.0463 2015791.9 27
67.0415 1272247.1 17
67.0542 192277.7 2
70.0651 196047.9 2
74.015 1566521.5 21
75.0228 3518269.5 47
76.0307 1487365.1 20
77.0385 15030057 204
78.0338 721036 9
78.0464 6786112 92
79.0541 2871486.2 39
80.0494 310848 4
81.0335 1219425.1 16
87.0229 1015855.5 13
88.0307 743369.8125 10
89.0385 49785656 678
90.0464 8465879 115
91.0542 45728516 623
92.0494 362750.9 4
93.0573 981596.2 13
94.0412 234617.8 3
94.0654 171437.7 2
95.0491 27325396 372
96.0443 708346.4 9
102.0464 7644185.5 104
103.0542 11701658 159
104.0494 759872.6 10
105.0447 15252571 207
106.0651 919327.4 12
113.0384 1081619 14
115.0542 42567268 580
116.0494 1959820.4 26
116.062 1001661.4 13
117.0572 7461526.5 101
117.0699 400222.1 5
118.0651 2068431.2 28
119.0491 675849.7 9
126.0464 3381422.5 46
127.0542 2067476.5 28
128.0493 1487176 20
128.062 7298072 99
129.0446 909708.9 12
129.0573 1630903.4 22
130.0651 9496080 129
131.0729 353288.1 4
139.0542 7831835 106
140.0492 2108923 28
140.062 195844.2 2
141.0573 378009.7 5
141.07 216372.5 2
142.0648 1010451.4 13
143.0728 846566.1 11
144.0807 1619970.1 22
145.0647 990435.2 13
146.0599 288840.8 3
150.0463 6068591.5 82
151.054 3219896.2 43
152.062 16360458 222
153.0574 355477.8 4
154.065 340731.1 4
155.0602 1266778.9 17
163.0541 10599279 144
164.0494 734685.1875 10
164.0619 8447618 115
165.0699 26630546 362
166.065 1119687.1 15
167.0729 1013046.4 13
168.057 2747792.2 37
169.0648 9913618 135
176.062 17388034 236
177.0576 2031687.6 27
177.0697 6160816.5 83
178.0646 922523.125 12
178.0776 9219143 125
179.0602 3121851 42
179.0728 276480.8 3
180.0804 354178.5 4
187.0541 1216188 16
188.0619 826500.2 11
189.0698 7043769.5 96
190.065 6124352.5 83
191.0728 3190228.8 43
192.0805 860054.3 11
196.0516 1077943.25 14
200.0618 1079489.1 14
202.065 655559.9 8
202.0776 683588.2 9
203.0728 2327955.5 31
204.0807 5528159.5 75
206.0967 243784.4 3
214.0648 716820.9 9
215.0727 910697.7 12
216.0808 3181108.8 43
217.0883 708410.7 9
218.0843 279515 3
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