ACCESSION: MSBNK-Eawag-EQ327406
RECORD_TITLE: Mianserin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$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: splash10-0aou-6910000000-21ad202872a2bb0e4644
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -3.23
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 0.27
56.0495 C3H6N+ 1 56.0495 -0.28
57.0573 C3H7N+ 1 57.0573 -0.01
58.0651 C3H8N+ 1 58.0651 -0.44
63.0228 C5H3+ 1 63.0229 -1.69
65.0385 C5H5+ 1 65.0386 -0.56
67.0417 C4H5N+ 1 67.0417 -0.01
67.0542 C5H7+ 1 67.0542 -0.99
70.0651 C4H8N+ 1 70.0651 -0.65
72.0807 C4H10N+ 1 72.0808 -0.91
77.0384 C6H5+ 1 77.0386 -1.64
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.84
80.0494 C5H6N+ 1 80.0495 -1.07
81.0334 C5H5O+ 1 81.0335 -0.63
82.065 C5H8N+ 1 82.0651 -1.65
83.0602 C4H7N2+ 1 83.0604 -1.86
85.076 C4H9N2+ 1 85.076 -0.76
89.0385 C7H5+ 1 89.0386 -0.64
90.0465 C7H6+ 1 90.0464 0.87
91.0542 C7H7+ 1 91.0542 -0.29
92.0494 C6H6N+ 1 92.0495 -0.6
93.0574 C6H7N+ 1 93.0573 0.64
93.0699 C7H9+ 1 93.0699 0.14
94.065 C6H8N+ 1 94.0651 -1.23
95.0491 C6H7O+ 1 95.0491 -0.43
97.076 C5H9N2+ 1 97.076 -0.05
98.0838 C5H10N2+ 1 98.0838 -0.91
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 -0.36
104.0493 C7H6N+ 1 104.0495 -1.59
104.0621 C8H8+ 1 104.0621 0.46
105.0447 C6H5N2+ 1 105.0447 0.05
105.0699 C8H9+ 1 105.0699 -0.16
106.0651 C7H8N+ 1 106.0651 -0.43
107.0728 C7H9N+ 1 107.073 -1.13
109.0648 C7H9O+ 1 109.0648 0.17
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.31
116.062 C9H8+ 1 116.0621 -0.45
117.0572 C8H7N+ 1 117.0573 -0.43
117.0698 C9H9+ 1 117.0699 -0.57
118.0651 C8H8N+ 1 118.0651 -0.56
119.0603 C7H7N2+ 1 119.0604 -0.71
119.073 C8H9N+ 1 119.073 -0.01
119.0856 C9H11+ 1 119.0855 0.36
120.0807 C8H10N+ 1 120.0808 -0.21
127.0541 C10H7+ 1 127.0542 -0.76
128.0494 C9H6N+ 1 128.0495 -0.9
128.062 C10H8+ 1 128.0621 -0.4
129.0698 C10H9+ 1 129.0699 -0.59
130.0651 C9H8N+ 1 130.0651 0.03
131.0602 C8H7N2+ 1 131.0604 -1.26
131.0729 C9H9N+ 1 131.073 -0.31
131.0853 C10H11+ 1 131.0855 -1.5
132.0807 C9H10N+ 1 132.0808 -0.42
133.0758 C8H9N2+ 1 133.076 -1.76
133.0884 C9H11N+ 1 133.0886 -1.43
134.0598 C8H8NO+ 1 134.06 -1.87
141.0698 C11H9+ 1 141.0699 -0.76
142.0649 C10H8N+ 1 142.0651 -1.38
143.0729 C10H9N+ 1 143.073 -0.14
144.0808 C10H10N+ 1 144.0808 -0.04
145.0647 C10H9O+ 1 145.0648 -0.97
145.0761 C9H9N2+ 1 145.076 0.59
145.0886 C10H11N+ 1 145.0886 -0.21
146.06 C9H8NO+ 1 146.06 -0.14
146.0964 C10H12N+ 1 146.0964 -0.38
152.0618 C12H8+ 1 152.0621 -1.33
153.0697 C12H9+ 1 153.0699 -1.02
155.0604 C10H7N2+ 1 155.0604 -0.09
156.0808 C11H10N+ 1 156.0808 0.48
157.0886 C11H11N+ 1 157.0886 0
158.0964 C11H12N+ 1 158.0964 -0.23
159.0916 C10H11N2+ 1 159.0917 -0.66
160.1122 C11H14N+ 1 160.1121 0.59
161.1073 C10H13N2+ 1 161.1073 -0.22
165.0699 C13H9+ 1 165.0699 -0.04
166.0777 C13H10+ 1 166.0777 -0.31
167.0727 C12H9N+ 1 167.073 -1.56
167.0854 C13H11+ 1 167.0855 -1
170.0964 C12H12N+ 1 170.0964 -0.45
171.0921 C11H11N2+ 1 171.0917 2.37
172.1118 C12H14N+ 1 172.1121 -1.6
173.1073 C11H13N2+ 1 173.1073 -0.14
174.1149 C11H14N2+ 1 174.1151 -1.55
176.0616 C14H8+ 1 176.0621 -2.45
177.07 C14H9+ 1 177.0699 0.75
178.0776 C14H10+ 1 178.0777 -0.52
179.0855 C14H11+ 1 179.0855 -0.37
180.0806 C13H10N+ 1 180.0808 -0.7
181.101 C14H13+ 1 181.1012 -1.2
189.0697 C15H9+ 1 189.0699 -1.15
190.0651 C14H8N+ 1 190.0651 -0.35
190.0774 C15H10+ 1 190.0777 -1.8
191.073 C14H9N+ 1 191.073 0.05
191.0854 C15H11+ 1 191.0855 -0.61
192.0807 C14H10N+ 1 192.0808 -0.39
192.0938 C15H12+ 1 192.0934 2.44
193.0886 C14H11N+ 1 193.0886 -0.06
194.0964 C14H12N+ 1 194.0964 -0.18
202.0777 C16H10+ 1 202.0777 0.04
203.0855 C16H11+ 1 203.0855 -0.08
204.0808 C15H10N+ 1 204.0808 0.27
205.0888 C15H11N+ 1 205.0886 0.87
206.0964 C15H12N+ 1 206.0964 0.07
207.1043 C15H13N+ 1 207.1043 0.14
208.1121 C15H14N+ 1 208.1121 -0.03
216.08 C16H10N+ 1 216.0808 -3.36
217.0885 C16H11N+ 1 217.0886 -0.23
218.0964 C16H12N+ 1 218.0964 -0.26
219.0916 C15H11N2+ 1 219.0917 -0.57
219.104 C16H13N+ 1 219.1043 -1.24
220.1121 C16H14N+ 1 220.1121 -0.03
221.1196 C16H15N+ 1 221.1199 -1.54
222.1274 C16H16N+ 1 222.1277 -1.56
230.0957 C17H12N+ 1 230.0964 -3.07
231.1039 C17H13N+ 1 231.1043 -1.39
232.1125 C17H14N+ 1 232.1121 1.91
233.1073 C16H13N2+ 1 233.1073 -0.28
234.1269 C17H16N+ 1 234.1277 -3.53
235.1229 C16H15N2+ 1 235.123 -0.36
247.1229 C17H15N2+ 1 247.123 -0.18
248.1309 C17H16N2+ 1 248.1308 0.24
249.1387 C17H17N2+ 1 249.1386 0.14
261.1382 C18H17N2+ 1 261.1386 -1.51
262.1459 C18H18N2+ 1 262.1464 -2.14
263.1537 C18H19N2+ 1 263.1543 -2.19
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
50.0149 343740.9 1
51.0229 817917.7 4
53.0022 270467.7 1
53.0386 2905779.2 14
54.0338 287736.2 1
56.0495 18793988 95
57.0573 1491305.2 7
58.0651 196681568 999
63.0228 850343.6 4
65.0385 13149919 66
67.0417 241444.5 1
67.0542 220494.9 1
70.0651 23842234 121
72.0807 3123497.8 15
77.0384 5387493 27
78.0464 1514484.6 7
79.0542 10019720 50
80.0494 827935.9 4
81.0334 205311.2 1
82.065 1354414.9 6
83.0602 250274.2 1
85.076 9739439 49
89.0385 2385585.5 12
90.0465 2126530 10
91.0542 137134320 696
92.0494 6072644 30
93.0574 2978681.5 15
93.0699 2571313.2 13
94.065 1069462.9 5
95.0491 9609088 48
97.076 298852.2 1
98.0838 1145381.1 5
102.0464 246311.9 1
103.0542 17487342 88
104.0493 2430601.5 12
104.0621 1480396.2 7
105.0447 4885323 24
105.0699 20439336 103
106.0651 26491014 134
107.0728 766156 3
109.0648 1087516.5 5
115.0542 54447884 276
116.0494 7487797 38
116.062 7635853.5 38
117.0572 25597878 130
117.0698 23615102 119
118.0651 58143508 295
119.0603 1369438.9 6
119.073 3370573.2 17
119.0856 1799504.8 9
120.0807 18489426 93
127.0541 244708.8 1
128.0494 1453653.2 7
128.062 8558640 43
129.0698 9503144 48
130.0651 35572396 180
131.0602 1139094 5
131.0729 13696167 69
131.0853 1335081 6
132.0807 5501660 27
133.0758 276182.5 1
133.0884 740825 3
134.0598 794365.9 4
141.0698 1887597.6 9
142.0649 1345761.8 6
143.0729 4871338.5 24
144.0808 27034682 137
145.0647 1021078.4 5
145.0761 1502439.4 7
145.0886 3640313 18
146.06 784057.8 3
146.0964 12376465 62
152.0618 1647847.2 8
153.0697 1180289.9 5
155.0604 2053036.1 10
156.0808 3310002 16
157.0886 5081880.5 25
158.0964 8009586.5 40
159.0916 2034161.1 10
160.1122 802868.3 4
161.1073 8987163 45
165.0699 13522828 68
166.0777 8897346 45
167.0727 931149.1 4
167.0854 1816316 9
170.0964 279798.8 1
171.0921 308683.8 1
172.1118 288505 1
173.1073 2690213.5 13
174.1149 355790 1
176.0616 304190.5 1
177.07 1285146 6
178.0776 25105316 127
179.0855 10447244 53
180.0806 2753775 13
181.101 2183308 11
189.0697 1272246.9 6
190.0651 738344.9 3
190.0774 968403.2 4
191.073 1831793.9 9
191.0854 3944353.5 20
192.0807 15951140 81
192.0938 904598.8 4
193.0886 78321048 397
194.0964 9332492 47
202.0777 2032411.1 10
203.0855 1748939.2 8
204.0808 13763299 69
205.0888 3164012.5 16
206.0964 26643998 135
207.1043 13355943 67
208.1121 16364690 83
216.08 296069.1 1
217.0885 5694234.5 28
218.0964 10511387 53
219.0916 1867180.6 9
219.104 2747385.8 13
220.1121 6663971.5 33
221.1196 389229.3 1
222.1274 1976111.4 10
230.0957 393189.6 1
231.1039 482430.6 2
232.1125 1749775.5 8
233.1073 2739395 13
234.1269 319676.6 1
235.1229 305259.9 1
247.1229 3776472.5 19
248.1309 2505117.5 12
249.1387 435652.9 2
261.1382 247170.2 1
262.1459 327532.6 1
263.1537 800653.3 4
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