ACCESSION: MSBNK-Eawag-EQ327408
RECORD_TITLE: Mianserin; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-8900000000-a181ec3c5cb717213c41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 -0.12
55.0178 C3H3O+ 1 55.0178 -0.93
55.0416 C3H5N+ 1 55.0417 -0.19
56.0495 C3H6N+ 1 56.0495 -0.46
57.0573 C3H7N+ 1 57.0573 -0.36
58.0651 C3H8N+ 1 58.0651 -0.27
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.74
64.0308 C5H4+ 1 64.0308 0.13
65.0386 C5H5+ 1 65.0386 -0.41
66.0463 C5H6+ 1 66.0464 -1.08
67.0415 C4H5N+ 1 67.0417 -1.65
70.065 C4H8N+ 1 70.0651 -1.51
72.0807 C4H10N+ 1 72.0808 -1.19
74.015 C6H2+ 1 74.0151 -1.24
75.0228 C6H3+ 1 75.0229 -1.82
76.0306 C6H4+ 1 76.0308 -1.86
77.0385 C6H5+ 1 77.0386 -1.12
78.0337 C5H4N+ 1 78.0338 -1.1
78.0464 C6H6+ 1 78.0464 -0.66
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -0.82
81.0335 C5H5O+ 1 81.0335 -0.14
83.0603 C4H7N2+ 1 83.0604 -1.26
85.0759 C4H9N2+ 1 85.076 -1.11
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.18
92.0494 C6H6N+ 1 92.0495 -0.39
93.0574 C6H7N+ 1 93.0573 0.75
95.0491 C6H7O+ 1 95.0491 -0.33
96.0443 C5H6NO+ 1 96.0444 -0.94
102.0464 C8H6+ 1 102.0464 0.28
103.0542 C8H7+ 1 103.0542 -0.36
104.0494 C7H6N+ 1 104.0495 -0.25
104.0619 C8H8+ 1 104.0621 -0.98
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0699 C8H9+ 1 105.0699 0.13
106.0651 C7H8N+ 1 106.0651 -0.15
109.0647 C7H9O+ 1 109.0648 -0.65
113.0385 C9H5+ 1 113.0386 -1.03
115.0542 C9H7+ 1 115.0542 -0.23
116.0494 C8H6N+ 1 116.0495 -0.39
116.062 C9H8+ 1 116.0621 -0.19
117.0572 C8H7N+ 1 117.0573 -0.52
117.0698 C9H9+ 1 117.0699 -1
118.0651 C8H8N+ 1 118.0651 -0.39
119.0491 C8H7O+ 1 119.0491 -0.43
119.0729 C8H9N+ 1 119.073 -0.26
120.0807 C8H10N+ 1 120.0808 -0.96
126.0464 C10H6+ 1 126.0464 -0.25
127.0542 C10H7+ 1 127.0542 -0.21
128.0495 C9H6N+ 1 128.0495 -0.04
128.062 C10H8+ 1 128.0621 -0.56
129.0447 C8H5N2+ 1 129.0447 -0.35
129.0573 C9H7N+ 1 129.0573 0.23
129.0699 C10H9+ 1 129.0699 -0.05
130.0651 C9H8N+ 1 130.0651 0.03
131.0603 C8H7N2+ 1 131.0604 -0.49
131.073 C9H9N+ 1 131.073 0.6
132.0809 C9H10N+ 1 132.0808 0.71
139.0542 C11H7+ 1 139.0542 0.17
140.0495 C10H6N+ 1 140.0495 -0.11
140.0621 C11H8+ 1 140.0621 0.42
141.0572 C10H7N+ 1 141.0573 -0.71
141.0699 C11H9+ 1 141.0699 -0.19
142.0651 C10H8N+ 1 142.0651 -0.04
143.0729 C10H9N+ 1 143.073 -0.35
144.0807 C10H10N+ 1 144.0808 -0.32
145.0648 C10H9O+ 1 145.0648 0.13
146.0598 C9H8NO+ 1 146.06 -1.44
150.0463 C12H6+ 1 150.0464 -0.48
151.0544 C12H7+ 1 151.0542 1.21
152.062 C12H8+ 1 152.0621 -0.14
153.0574 C11H7N+ 1 153.0573 0.91
153.0699 C12H9+ 1 153.0699 -0.11
154.0652 C11H8N+ 1 154.0651 0.42
155.0604 C10H7N2+ 1 155.0604 0.36
156.0808 C11H10N+ 1 156.0808 -0.1
158.0963 C11H12N+ 1 158.0964 -1.05
163.0541 C13H7+ 1 163.0542 -0.96
164.062 C13H8+ 1 164.0621 -0.19
165.0699 C13H9+ 1 165.0699 -0.16
166.0652 C12H8N+ 1 166.0651 0.63
166.0774 C13H10+ 1 166.0777 -1.7
167.0731 C12H9N+ 1 167.073 0.71
168.0571 C12H8O+ 1 168.057 0.62
169.0648 C12H9O+ 1 169.0648 -0.07
176.062 C14H8+ 1 176.0621 -0.12
177.058 C13H7N+ 1 177.0573 3.89
177.0698 C14H9+ 1 177.0699 -0.43
178.0776 C14H10+ 1 178.0777 -0.4
179.0602 C12H7N2+ 1 179.0604 -1.2
179.0731 C13H9N+ 1 179.073 0.72
179.0857 C14H11+ 1 179.0855 0.97
180.0808 C13H10N+ 1 180.0808 0.25
188.0625 C15H8+ 1 188.0621 2.17
189.0698 C15H9+ 1 189.0699 -0.46
190.0651 C14H8N+ 1 190.0651 -0.35
190.0779 C15H10+ 1 190.0777 1.31
191.0728 C14H9N+ 1 191.073 -0.63
191.0855 C15H11+ 1 191.0855 -0.04
192.0808 C14H10N+ 1 192.0808 0.02
193.0886 C14H11N+ 1 193.0886 -0.11
200.0617 C16H8+ 1 200.0621 -1.91
201.0701 C16H9+ 1 201.0699 1.01
202.0649 C15H8N+ 1 202.0651 -1.02
202.0776 C16H10+ 1 202.0777 -0.4
203.0729 C15H9N+ 1 203.073 -0.25
203.0865 C16H11+ 1 203.0855 4.55
204.0808 C15H10N+ 1 204.0808 0.02
205.0885 C15H11N+ 1 205.0886 -0.49
206.0965 C15H12N+ 1 206.0964 0.36
214.0648 C16H8N+ 1 214.0651 -1.38
215.073 C16H9N+ 1 215.073 0.23
216.0807 C16H10N+ 1 216.0808 -0.3
217.0886 C16H11N+ 1 217.0886 -0.1
218.0839 C15H10N2+ 1 218.0838 0.46
218.0965 C16H12N+ 1 218.0964 0.16
219.092 C15H11N2+ 1 219.0917 1.44
230.0962 C17H12N+ 1 230.0964 -0.89
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
50.0151 4639259 47
51.0229 9686109 98
53.0022 990542.6 10
53.0386 8112647.5 82
55.0178 159236 1
55.0416 172719.2 1
56.0495 10298871 105
57.0573 981031.9 10
58.0651 30816288 314
62.0151 1088715.5 11
63.0229 8585926 87
64.0308 930116.4 9
65.0386 76641240 781
66.0463 1460864.5 14
67.0415 731112.2 7
70.065 1694086.1 17
72.0807 219063.5 2
74.015 262318.2 2
75.0228 1303871.4 13
76.0306 269886.6 2
77.0385 16188808 165
78.0337 344214.1 3
78.0464 4768711 48
79.0542 7617990.5 77
80.0494 851641.8 8
81.0335 849733.9 8
83.0603 235176.4 2
85.0759 1520136.6 15
89.0385 37435764 381
90.0464 14149340 144
91.0542 97933744 999
92.0494 964109.7 9
93.0574 1821043.5 18
95.0491 27191670 277
96.0443 772281.9 7
102.0464 4234656.5 43
103.0542 18655228 190
104.0494 1862120 18
104.0619 1263479.1 12
105.0447 16069051 163
105.0699 2279389.5 23
106.0651 4085495 41
109.0647 178020.2 1
113.0385 277243.8 2
115.0542 55728900 568
116.0494 4697201 47
116.062 3049312.5 31
117.0572 17526130 178
117.0698 1935263.8 19
118.0651 7077997 72
119.0491 355968.4 3
119.0729 232221.6 2
120.0807 336935.1 3
126.0464 959897.8 9
127.0542 1584681.4 16
128.0495 3366472 34
128.062 10142960 103
129.0447 1829599 18
129.0573 1799769.8 18
129.0699 689972.7 7
130.0651 22137596 225
131.0603 292830.6 2
131.073 1990725.4 20
132.0809 696697.4 7
139.0542 3414279.8 34
140.0495 1326793.1 13
140.0621 434492.8 4
141.0572 246098.1 2
141.0699 794039.1 8
142.0651 1812521.2 18
143.0729 2452099.2 25
144.0807 6266129 63
145.0648 926923.2 9
146.0598 1376596.5 14
150.0463 1325579.6 13
151.0544 1203367.4 12
152.062 16406299 167
153.0574 235649 2
153.0699 913809.8 9
154.0652 811853.8 8
155.0604 1554755.2 15
156.0808 1137098.1 11
158.0963 225912.3 2
163.0541 2919700.2 29
164.062 4341427.5 44
165.0699 50010048 510
166.0652 1924268.2 19
166.0774 870244.1 8
167.0731 1950892 19
168.0571 1202642.8 12
169.0648 5241073 53
176.062 13943669 142
177.058 1471751.1 15
177.0698 6949288.5 70
178.0663 1934269.375 19
178.0776 25741176 262
179.0602 1394313.6 14
179.0731 1250326.1 12
179.0857 1436350.6 14
180.0808 1584455.9 16
188.0625 230068.2 2
189.0698 6140778 62
190.0651 5212598.5 53
190.0779 786079.9 8
191.0728 6631957.5 67
191.0855 668245.2 6
192.0808 5569097 56
193.0886 3957131.8 40
200.0617 790125.1 8
201.0701 250261.6 2
202.0649 187395.6 1
202.0776 2380619.5 24
203.0729 2173968.8 22
203.0865 193532.2 1
204.0808 12658081 129
205.0885 1538205.6 15
206.0965 2361716.2 24
214.0648 264259.5 2
215.073 392751.4 4
216.0807 5876666 59
217.0886 4981752 50
218.0839 952319.3 9
218.0965 949933.7 9
219.092 304321.4 3
230.0962 210404.9 2
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