ACCESSION: MSBNK-Eawag-EQ327403
RECORD_TITLE: Mianserin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0aor-4390000000-a6944a5b23139d184375
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -0.61
70.0651 C4H8N+ 1 70.0651 -0.79
72.0807 C4H10N+ 1 72.0808 -0.91
82.0651 C5H8N+ 1 82.0651 -0.43
85.076 C4H9N2+ 1 85.076 -0.76
91.0542 C7H7+ 1 91.0542 -0.73
97.0761 C5H9N2+ 1 97.076 0.47
98.0838 C5H10N2+ 1 98.0838 -0.61
103.0541 C8H7+ 1 103.0542 -1.33
105.0698 C8H9+ 1 105.0699 -0.54
106.0651 C7H8N+ 1 106.0651 -0.62
107.0727 C7H9N+ 1 107.073 -2.06
115.0541 C9H7+ 1 115.0542 -1.45
117.0571 C8H7N+ 1 117.0573 -1.29
117.0698 C9H9+ 1 117.0699 -0.48
118.065 C8H8N+ 1 118.0651 -0.73
119.0729 C8H9N+ 1 119.073 -0.26
119.0854 C9H11+ 1 119.0855 -1.48
120.0807 C8H10N+ 1 120.0808 -0.46
129.0698 C10H9+ 1 129.0699 -0.75
130.0651 C9H8N+ 1 130.0651 -0.43
131.073 C9H9N+ 1 131.073 0.53
131.0854 C10H11+ 1 131.0855 -0.81
132.0807 C9H10N+ 1 132.0808 -0.42
134.0962 C9H12N+ 1 134.0964 -1.39
141.07 C11H9+ 1 141.0699 0.87
144.0807 C10H10N+ 1 144.0808 -0.25
145.0886 C10H11N+ 1 145.0886 0.13
146.0964 C10H12N+ 1 146.0964 -0.45
147.1042 C10H13N+ 1 147.1043 -0.69
148.112 C10H14N+ 1 148.1121 -0.71
156.0809 C11H10N+ 1 156.0808 0.86
157.0886 C11H11N+ 1 157.0886 -0.26
158.0964 C11H12N+ 1 158.0964 -0.42
159.1042 C11H13N+ 1 159.1043 -0.13
160.112 C11H14N+ 1 160.1121 -0.35
161.1072 C10H13N2+ 1 161.1073 -0.71
172.112 C12H14N+ 1 172.1121 -0.67
173.1073 C11H13N2+ 1 173.1073 -0.09
174.115 C11H14N2+ 1 174.1151 -0.57
178.0772 C14H10+ 1 178.0777 -2.71
179.0855 C14H11+ 1 179.0855 -0.21
181.1011 C14H13+ 1 181.1012 -0.65
191.0856 C15H11+ 1 191.0855 0.23
192.0807 C14H10N+ 1 192.0808 -0.24
193.0885 C14H11N+ 1 193.0886 -0.68
194.0964 C14H12N+ 1 194.0964 -0.08
204.081 C15H10N+ 1 204.0808 1.05
205.0884 C15H11N+ 1 205.0886 -0.98
206.0963 C15H12N+ 1 206.0964 -0.46
207.1043 C15H13N+ 1 207.1043 0.09
208.112 C15H14N+ 1 208.1121 -0.27
218.0958 C16H12N+ 1 218.0964 -2.73
219.1043 C16H13N+ 1 219.1043 0.22
220.112 C16H14N+ 1 220.1121 -0.39
222.1277 C16H16N+ 1 222.1277 -0.25
232.1119 C17H14N+ 1 232.1121 -0.97
233.1193 C17H15N+ 1 233.1199 -2.58
234.1277 C17H16N+ 1 234.1277 -0.2
235.1227 C16H15N2+ 1 235.123 -0.96
236.1434 C17H18N+ 1 236.1434 0.02
237.1385 C16H17N2+ 1 237.1386 -0.65
248.1308 C17H16N2+ 1 248.1308 -0.16
248.1431 C18H18N+ 1 248.1434 -1.23
249.1382 C17H17N2+ 1 249.1386 -1.51
250.1464 C17H18N2+ 1 250.1464 -0.4
261.1383 C18H17N2+ 1 261.1386 -1.28
263.1542 C18H19N2+ 1 263.1543 -0.32
264.1621 C18H20N2+ 1 264.1621 0.11
265.1698 C18H21N2+ 1 265.1699 -0.51
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
56.0495 6267588.5 17
58.0651 347921664 999
70.0651 88328032 253
72.0807 5427787.5 15
82.0651 1020011.4 2
85.076 13426450 38
91.0542 20128010 57
97.0761 1001725.1 2
98.0838 1133573.6 3
103.0541 1029613.8 2
105.0698 6296261.5 18
106.0651 10018698 28
107.0727 446374.8 1
115.0541 2777062 7
117.0571 2299147 6
117.0698 11452865 32
118.065 51609624 148
119.0729 1042217.4 2
119.0854 1644373.1 4
120.0807 27562162 79
129.0698 5032993 14
130.0651 6967386.5 20
131.073 2484368.8 7
131.0854 1996952.2 5
132.0807 12053411 34
134.0962 1676067.2 4
141.07 359582.1 1
144.0807 11735572 33
145.0886 1363258.1 3
146.0964 36379520 104
147.1042 1637084 4
148.112 10022538 28
156.0809 1019287.2 2
157.0886 1447978.2 4
158.0964 18493642 53
159.1042 4456361.5 12
160.112 4519131 12
161.1072 28178618 80
172.112 11721975 33
173.1073 1417835.4 4
174.115 12995228 37
178.0772 1301041.6 3
179.0855 6453146.5 18
181.1011 1064579.4 3
191.0856 1085384.5 3
192.0807 1013999.5 2
193.0885 6818558 19
194.0964 7030605 20
204.081 1536567.9 4
205.0884 3525198 10
206.0963 5940446.5 17
207.1043 4736011.5 13
208.112 331967264 953
218.0958 1803858.1 5
219.1043 3600258 10
220.112 11611583 33
222.1277 58951720 169
232.1119 2742731.5 7
233.1193 387844.1 1
234.1277 28030316 80
235.1227 943460.4 2
236.1434 2814063.8 8
237.1385 2312009.5 6
248.1308 6158792 17
248.1431 417412.4 1
249.1382 655349.8 1
250.1464 40200620 115
261.1383 427674 1
263.1542 117177392 336
264.1621 380412.8 1
265.1698 293845312 843
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