ACCESSION: MSBNK-Eawag-EQ327407
RECORD_TITLE: Mianserin; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-014l-7910000000-e01badcead1453e1b202
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -1.3
53.0386 C4H5+ 1 53.0386 0.06
53.9975 C2NO+ 1 53.9974 1.3
54.0338 C3H4N+ 1 54.0338 -0.84
55.0179 C3H3O+ 1 55.0178 0.16
55.0417 C3H5N+ 1 55.0417 0.17
56.0495 C3H6N+ 1 56.0495 -0.28
57.0573 C3H7N+ 1 57.0573 -0.19
58.0651 C3H8N+ 1 58.0651 -0.1
62.0149 C5H2+ 1 62.0151 -2.77
63.0228 C5H3+ 1 63.0229 -1.69
64.0306 C5H4+ 1 64.0308 -2.68
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.78
67.0417 C4H5N+ 1 67.0417 0.74
67.0542 C5H7+ 1 67.0542 0.2
70.0651 C4H8N+ 1 70.0651 -0.51
72.0807 C4H10N+ 1 72.0808 -0.36
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.33
78.0464 C6H6+ 1 78.0464 -0.53
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -0.32
81.0334 C5H5O+ 1 81.0335 -0.76
82.065 C5H8N+ 1 82.0651 -0.92
83.0604 C4H7N2+ 1 83.0604 0.06
85.076 C4H9N2+ 1 85.076 -0.53
89.0385 C7H5+ 1 89.0386 -0.64
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 -0.06
93.0573 C6H7N+ 1 93.0573 -0.22
93.0698 C7H9+ 1 93.0699 -0.61
94.0414 C6H6O+ 1 94.0413 0.47
94.0651 C6H8N+ 1 94.0651 -0.27
95.0491 C6H7O+ 1 95.0491 -0.22
96.0444 C5H6NO+ 1 96.0444 -0.21
102.0463 C8H6+ 1 102.0464 -0.7
103.0542 C8H7+ 1 103.0542 -0.36
104.0494 C7H6N+ 1 104.0495 -0.53
104.062 C8H8+ 1 104.0621 -0.21
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0699 C8H9+ 1 105.0699 0.03
106.0651 C7H8N+ 1 106.0651 -0.15
107.073 C7H9N+ 1 107.073 0.18
109.0648 C7H9O+ 1 109.0648 0.08
115.0542 C9H7+ 1 115.0542 -0.06
116.0495 C8H6N+ 1 116.0495 0.04
116.062 C9H8+ 1 116.0621 -0.19
117.0573 C8H7N+ 1 117.0573 -0.26
117.0698 C9H9+ 1 117.0699 -0.48
118.0651 C8H8N+ 1 118.0651 -0.47
119.0604 C7H7N2+ 1 119.0604 0.55
119.0729 C8H9N+ 1 119.073 -0.26
119.0855 C9H11+ 1 119.0855 -0.06
120.0808 C8H10N+ 1 120.0808 0.12
127.0543 C10H7+ 1 127.0542 0.26
128.0494 C9H6N+ 1 128.0495 -0.28
128.062 C10H8+ 1 128.0621 -0.4
129.0447 C8H5N2+ 1 129.0447 -0.5
129.0572 C9H7N+ 1 129.0573 -1.09
129.0698 C10H9+ 1 129.0699 -0.36
130.0651 C9H8N+ 1 130.0651 0.11
131.0603 C8H7N2+ 1 131.0604 -0.65
131.0729 C9H9N+ 1 131.073 -0.23
132.0807 C9H10N+ 1 132.0808 -0.19
134.0601 C8H8NO+ 1 134.06 0.15
139.0542 C11H7+ 1 139.0542 0.17
141.0698 C11H9+ 1 141.0699 -0.61
142.0652 C10H8N+ 1 142.0651 0.38
143.0729 C10H9N+ 1 143.073 0
144.0808 C10H10N+ 1 144.0808 -0.11
145.0648 C10H9O+ 1 145.0648 -0.08
145.076 C9H9N2+ 1 145.076 -0.31
145.0885 C10H11N+ 1 145.0886 -0.42
146.06 C9H8NO+ 1 146.06 -0.41
146.0964 C10H12N+ 1 146.0964 -0.38
151.0544 C12H7+ 1 151.0542 1.02
152.062 C12H8+ 1 152.0621 -0.27
153.0571 C11H7N+ 1 153.0573 -1.11
153.0696 C12H9+ 1 153.0699 -1.61
154.0651 C11H8N+ 1 154.0651 -0.1
155.0604 C10H7N2+ 1 155.0604 -0.03
156.0807 C11H10N+ 1 156.0808 -0.29
157.0886 C11H11N+ 1 157.0886 -0.07
158.0966 C11H12N+ 1 158.0964 0.98
159.0918 C10H11N2+ 1 159.0917 1.04
161.1073 C10H13N2+ 1 161.1073 -0.4
163.0539 C13H7+ 1 163.0542 -1.88
164.0618 C13H8+ 1 164.0621 -1.23
165.0699 C13H9+ 1 165.0699 -0.16
166.0651 C12H8N+ 1 166.0651 0.15
166.0777 C13H10+ 1 166.0777 0.05
167.0729 C12H9N+ 1 167.073 -0.36
167.0855 C13H11+ 1 167.0855 -0.46
169.0648 C12H9O+ 1 169.0648 -0.24
173.1074 C11H13N2+ 1 173.1073 0.55
176.062 C14H8+ 1 176.0621 -0.24
177.0573 C13H7N+ 1 177.0573 0.17
177.0698 C14H9+ 1 177.0699 -0.38
178.0777 C14H10+ 1 178.0777 -0.23
179.0603 C12H7N2+ 1 179.0604 -0.53
179.0733 C13H9N+ 1 179.073 1.95
179.0854 C14H11+ 1 179.0855 -0.54
180.0808 C13H10N+ 1 180.0808 0.08
189.0697 C15H9+ 1 189.0699 -0.78
190.065 C14H8N+ 1 190.0651 -0.66
190.0771 C15H10+ 1 190.0777 -2.96
191.0728 C14H9N+ 1 191.073 -0.95
191.0856 C15H11+ 1 191.0855 0.44
192.0807 C14H10N+ 1 192.0808 -0.45
193.0886 C14H11N+ 1 193.0886 0.1
194.0966 C14H12N+ 1 194.0964 0.85
201.07 C16H9+ 1 201.0699 0.41
202.0776 C16H10+ 1 202.0777 -0.36
203.073 C15H9N+ 1 203.073 0.24
203.0854 C16H11+ 1 203.0855 -0.48
204.0808 C15H10N+ 1 204.0808 0.02
205.0884 C15H11N+ 1 205.0886 -0.78
206.0964 C15H12N+ 1 206.0964 -0.08
207.1044 C15H13N+ 1 207.1043 0.67
216.081 C16H10N+ 1 216.0808 1.04
217.0886 C16H11N+ 1 217.0886 0.04
218.0848 C15H10N2+ 1 218.0838 4.59
218.0962 C16H12N+ 1 218.0964 -0.85
219.0917 C15H11N2+ 1 219.0917 0.12
219.1044 C16H13N+ 1 219.1043 0.73
220.1119 C16H14N+ 1 220.1121 -0.98
230.0962 C17H12N+ 1 230.0964 -0.76
231.1032 C17H13N+ 1 231.1043 -4.68
232.0995 C16H12N2+ 1 232.0995 -0.04
233.1071 C16H13N2+ 1 233.1073 -0.75
247.1228 C17H15N2+ 1 247.123 -0.75
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
50.0151 2893484.2 17
51.0229 3015776.8 18
53.0386 7256511 43
53.9975 253960.4 1
54.0338 180270.2 1
55.0179 329421.6 1
55.0417 204518.5 1
56.0495 18760510 113
57.0573 1760661.1 10
58.0651 93674064 566
62.0149 336120.6 2
63.0228 2498232.5 15
64.0306 207723.8 1
65.0386 56626580 342
66.0464 1217885.4 7
67.0417 231772.2 1
67.0542 251160.5 1
70.0651 8252938 49
72.0807 862766.6 5
77.0385 13363823 80
78.0338 722722.7 4
78.0464 5336720 32
79.0542 13807508 83
80.0494 1318992.2 7
81.0334 1035980.3 6
82.065 829698.8 5
83.0604 254839.7 1
85.076 4546675.5 27
89.0385 18839130 113
90.0464 13051861 78
91.0542 165091072 999
92.0495 4119757.2 24
93.0573 3737114.8 22
93.0698 839090.1 5
94.0414 234178.1 1
94.0651 1050109.9 6
95.0491 25780470 156
96.0444 954604.2 5
102.0463 1713851.6 10
103.0542 24993336 151
104.0494 2202826 13
104.062 2320414.5 14
105.0447 13155759 79
105.0699 8599385 52
106.0651 14903473 90
107.073 245335.7 1
109.0648 417035.6 2
115.0542 76549800 463
116.0495 8483055 51
116.062 6515026.5 39
117.0573 30113012 182
117.0698 8917487 53
118.0651 25418904 153
119.0604 419879.7 2
119.0729 1702513.6 10
119.0855 788606.1 4
120.0808 2903404.8 17
127.0543 1072212.4 6
128.0494 4498450 27
128.062 13498208 81
129.0447 1120519.9 6
129.0572 1214311.5 7
129.0698 2773056.8 16
130.0651 37229184 225
131.0603 1474238.6 8
131.0729 8128268 49
132.0807 2330027.8 14
134.0601 356922 2
139.0542 340872.7 2
141.0698 1789427.6 10
142.0652 2066011 12
143.0729 5629975.5 34
144.0808 17405026 105
145.0648 1204184.6 7
145.076 761677.8 4
145.0885 1261959.2 7
146.06 2505465.5 15
146.0964 2292761.5 13
151.0544 777617.7 4
152.062 7767986.5 47
153.0571 259504.4 1
153.0696 1722886.8 10
154.0651 919918.5 5
155.0604 2816504.5 17
156.0807 3252888.5 19
157.0886 1362228.8 8
158.0966 1323737.5 8
159.0918 243497 1
161.1073 956316.9 5
163.0539 346995.8 2
164.0618 710652.6 4
165.0699 44848136 271
166.0651 1136690.4 6
166.0777 5091892 30
167.0729 3213153.2 19
167.0855 789853.6 4
169.0648 1258066.5 7
173.1074 190506.5 1
176.062 5258529.5 31
177.0573 889630.2 5
177.0698 4602890.5 27
178.0777 43105568 260
179.0603 397982.6 2
179.0733 1677810.5 10
179.0854 5811443.5 35
180.0808 2631555.2 15
189.0697 4067598.2 24
190.065 4220739 25
190.0771 1590140.2 9
191.0728 5454702.5 33
191.0856 2454554.8 14
192.0807 17354962 105
193.0886 29532174 178
194.0966 1368775.9 8
201.07 206573.7 1
202.0776 2702583 16
203.073 424869 2
203.0854 901243.8 5
204.0808 16344196 98
205.0884 3118566.2 18
206.0964 16829494 101
207.1044 2224336.2 13
216.081 2973473 17
217.0886 11053722 66
218.0848 714385.7 4
218.0962 4359869.5 26
219.0917 2239420.2 13
219.1044 858734.3 5
220.1119 1262490.2 7
230.0962 841938.5 5
231.1032 317207.3 1
232.0995 373519.9 2
233.1071 974059.6 5
247.1228 720156.6 4
//
