ACCESSION: MSBNK-Eawag-EQ327404
RECORD_TITLE: Mianserin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$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: splash10-0a4i-8960000000-91b2a10929bb6f8a03e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
57.0572 C3H7N+ 1 57.0573 -1.24
58.0651 C3H8N+ 1 58.0651 -0.44
65.0386 C5H5+ 1 65.0386 -0.25
70.0651 C4H8N+ 1 70.0651 -0.65
72.0807 C4H10N+ 1 72.0808 -0.63
77.0384 C6H5+ 1 77.0386 -1.64
79.0541 C6H7+ 1 79.0542 -1.1
82.0651 C5H8N+ 1 82.0651 -0.68
85.076 C4H9N2+ 1 85.076 -0.53
89.0383 C7H5+ 1 89.0386 -3.56
91.0542 C7H7+ 1 91.0542 -0.29
92.0494 C6H6N+ 1 92.0495 -0.39
93.0573 C6H7N+ 1 93.0573 -0.44
93.0699 C7H9+ 1 93.0699 -0.18
94.0651 C6H8N+ 1 94.0651 -0.7
95.0492 C6H7O+ 1 95.0491 0.51
97.076 C5H9N2+ 1 97.076 0.16
98.0837 C5H10N2+ 1 98.0838 -1.83
103.0542 C8H7+ 1 103.0542 -0.55
104.0494 C7H6N+ 1 104.0495 -1.21
105.0699 C8H9+ 1 105.0699 -0.16
106.0651 C7H8N+ 1 106.0651 -0.43
107.0729 C7H9N+ 1 107.073 -0.38
109.0648 C7H9O+ 1 109.0648 0.35
115.0542 C9H7+ 1 115.0542 -0.23
116.0495 C8H6N+ 1 116.0495 0.55
116.0621 C9H8+ 1 116.0621 0.07
117.0572 C8H7N+ 1 117.0573 -0.43
117.0698 C9H9+ 1 117.0699 -0.4
118.0651 C8H8N+ 1 118.0651 -0.47
119.0604 C7H7N2+ 1 119.0604 0.55
119.073 C8H9N+ 1 119.073 0.41
119.0856 C9H11+ 1 119.0855 0.53
120.0807 C8H10N+ 1 120.0808 -0.21
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.59
130.0651 C9H8N+ 1 130.0651 -0.12
131.0729 C9H9N+ 1 131.073 -0.54
131.0854 C10H11+ 1 131.0855 -0.66
132.0807 C9H10N+ 1 132.0808 -0.27
133.0887 C9H11N+ 1 133.0886 0.75
134.0964 C9H12N+ 1 134.0964 -0.34
141.0698 C11H9+ 1 141.0699 -0.54
142.0656 C10H8N+ 1 142.0651 3.06
143.0729 C10H9N+ 1 143.073 -0.14
144.0808 C10H10N+ 1 144.0808 -0.11
145.0761 C9H9N2+ 1 145.076 0.24
145.0886 C10H11N+ 1 145.0886 -0.21
146.0964 C10H12N+ 1 146.0964 -0.25
147.1042 C10H13N+ 1 147.1043 -0.55
148.1121 C10H14N+ 1 148.1121 0.3
156.0808 C11H10N+ 1 156.0808 0.16
157.0886 C11H11N+ 1 157.0886 -0.2
158.0964 C11H12N+ 1 158.0964 -0.16
159.0916 C10H11N2+ 1 159.0917 -0.28
159.1042 C11H13N+ 1 159.1043 -0.51
160.1121 C11H14N+ 1 160.1121 -0.16
161.1073 C10H13N2+ 1 161.1073 -0.34
165.0694 C13H9+ 1 165.0699 -2.59
166.0774 C13H10+ 1 166.0777 -1.58
167.0857 C13H11+ 1 167.0855 0.8
170.0964 C12H12N+ 1 170.0964 0.02
172.112 C12H14N+ 1 172.1121 -0.5
173.1072 C11H13N2+ 1 173.1073 -0.61
174.1151 C11H14N2+ 1 174.1151 -0.11
178.0776 C14H10+ 1 178.0777 -0.35
179.0855 C14H11+ 1 179.0855 -0.21
180.0811 C13H10N+ 1 180.0808 1.69
181.1012 C14H13+ 1 181.1012 0.02
191.0856 C15H11+ 1 191.0855 0.23
192.0807 C14H10N+ 1 192.0808 -0.55
192.093 C15H12+ 1 192.0934 -1.73
193.0886 C14H11N+ 1 193.0886 -0.11
194.0964 C14H12N+ 1 194.0964 -0.29
202.0776 C16H10+ 1 202.0777 -0.65
203.0856 C16H11+ 1 203.0855 0.21
204.081 C15H10N+ 1 204.0808 1
205.0887 C15H11N+ 1 205.0886 0.48
206.0964 C15H12N+ 1 206.0964 -0.08
207.1042 C15H13N+ 1 207.1043 -0.05
208.1121 C15H14N+ 1 208.1121 -0.03
217.0887 C16H11N+ 1 217.0886 0.55
218.0963 C16H12N+ 1 218.0964 -0.53
219.1042 C16H13N+ 1 219.1043 -0.19
220.1121 C16H14N+ 1 220.1121 -0.07
221.1196 C16H15N+ 1 221.1199 -1.54
222.1277 C16H16N+ 1 222.1277 -0.25
232.112 C17H14N+ 1 232.1121 -0.37
233.1071 C16H13N2+ 1 233.1073 -0.75
233.1195 C17H15N+ 1 233.1199 -1.93
234.1276 C17H16N+ 1 234.1277 -0.32
235.1226 C16H15N2+ 1 235.123 -1.68
236.1431 C17H18N+ 1 236.1434 -1.08
237.1385 C16H17N2+ 1 237.1386 -0.53
247.1234 C17H15N2+ 1 247.123 1.72
248.1308 C17H16N2+ 1 248.1308 -0.16
249.1389 C17H17N2+ 1 249.1386 0.94
250.1464 C17H18N2+ 1 250.1464 -0.2
261.1388 C18H17N2+ 1 261.1386 0.82
262.1465 C18H18N2+ 1 262.1464 0.19
263.1542 C18H19N2+ 1 263.1543 -0.32
264.162 C18H20N2+ 1 264.1621 -0.23
265.1698 C18H21N2+ 1 265.1699 -0.4
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
56.0495 12938681 37
57.0572 749242 2
58.0651 341237120 999
65.0386 1065571.4 3
70.0651 67414128 197
72.0807 6524484 19
77.0384 1022547.9 2
79.0541 1620761.6 4
82.0651 1979484.1 5
85.076 16354787 47
89.0383 360113.9 1
91.0542 56693968 165
92.0494 2791215 8
93.0573 393352.4 1
93.0699 1341056.1 3
94.0651 883859.9 2
95.0492 443933.1 1
97.076 399068.7 1
98.0837 1613051.8 4
103.0542 4919683.5 14
104.0494 822352.2 2
105.0699 16765084 49
106.0651 20704546 60
107.0729 1061263.8 3
109.0648 991076.1 2
115.0542 17693448 51
116.0495 2280293.5 6
116.0621 1777259.6 5
117.0572 9940164 29
117.0698 26941886 78
118.0651 74898536 219
119.0604 1114716.8 3
119.073 2842491.5 8
119.0856 2610819.5 7
120.0807 42575204 124
128.062 1289729.9 3
129.0698 10140535 29
130.0651 18665800 54
131.0729 8126790 23
131.0854 3317154.5 9
132.0807 18132318 53
133.0887 1041728.8 3
134.0964 1936965.5 5
141.0698 382110 1
142.0656 396175 1
143.0729 1547530.4 4
144.0808 23543110 68
145.0761 371868.3 1
145.0886 4790644 14
146.0964 35913872 105
147.1042 2806465.2 8
148.1121 3093062 9
156.0808 1341916.2 3
157.0886 5323775 15
158.0964 28412760 83
159.0916 1510238.4 4
159.1042 3513514.8 10
160.1121 5402094.5 15
161.1073 29477130 86
165.0694 342472.2 1
166.0774 1864049.4 5
167.0857 1114044.2 3
170.0964 1034984.7 3
172.112 7212354.5 21
173.1072 2913239.8 8
174.1151 7118123 20
178.0776 5086216 14
179.0855 11818884 34
180.0811 767169.9 2
181.1012 4694830.5 13
191.0856 2103975.5 6
192.0807 5765193.5 16
192.093 872794.5 2
193.0886 39552256 115
194.0964 13518042 39
202.0776 443940.6 1
203.0856 835180.6 2
204.081 4700062 13
205.0887 4433785 12
206.0964 11293373 33
207.1042 14493428 42
208.1121 196869568 576
217.0887 1158660.6 3
218.0963 5373965 15
219.1042 6001180 17
220.1121 21425442 62
221.1196 757276.9 2
222.1277 34798872 101
232.112 4536895.5 13
233.1071 890963.7 2
233.1195 346024.9 1
234.1276 9699845 28
235.1226 2860655 8
236.1431 900567.6 2
237.1385 386742.5 1
247.1234 1761070.8 5
248.1308 15500934 45
249.1389 1181464.1 3
250.1464 17036102 49
261.1388 1239928.2 3
262.1465 421134.3 1
263.1542 41048880 120
264.162 356287.3 1
265.1698 21413920 62
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