ACCESSION: MSBNK-Eawag-EQ327405
RECORD_TITLE: Mianserin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0a4l-6920000000-c2fd706d219cb46dce7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.91
53.0386 C4H5+ 1 53.0386 0.82
56.0495 C3H6N+ 1 56.0495 -0.28
57.0573 C3H7N+ 1 57.0573 -0.19
58.0651 C3H8N+ 1 58.0651 -0.27
65.0385 C5H5+ 1 65.0386 -0.56
70.0651 C4H8N+ 1 70.0651 -0.51
72.0807 C4H10N+ 1 72.0808 -0.63
77.0384 C6H5+ 1 77.0386 -2.03
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -1.07
82.0651 C5H8N+ 1 82.0651 -0.8
85.076 C4H9N2+ 1 85.076 -0.17
89.0384 C7H5+ 1 89.0386 -1.42
90.0464 C7H6+ 1 90.0464 -0.46
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 -0.06
93.0573 C6H7N+ 1 93.0573 0.1
93.0699 C7H9+ 1 93.0699 0.14
94.0651 C6H8N+ 1 94.0651 -0.38
95.0491 C6H7O+ 1 95.0491 -0.75
97.0759 C5H9N2+ 1 97.076 -1.28
98.0837 C5H10N2+ 1 98.0838 -1.12
103.0542 C8H7+ 1 103.0542 -0.36
104.0494 C7H6N+ 1 104.0495 -0.44
104.0619 C8H8+ 1 104.0621 -1.84
105.0448 C6H5N2+ 1 105.0447 1
105.0699 C8H9+ 1 105.0699 -0.06
106.0651 C7H8N+ 1 106.0651 -0.15
107.0728 C7H9N+ 1 107.073 -1.69
109.0649 C7H9O+ 1 109.0648 1
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.22
116.062 C9H8+ 1 116.0621 -0.1
117.0573 C8H7N+ 1 117.0573 -0.26
117.0698 C9H9+ 1 117.0699 -0.4
118.0651 C8H8N+ 1 118.0651 -0.47
119.0606 C7H7N2+ 1 119.0604 1.81
119.0729 C8H9N+ 1 119.073 -0.26
119.0856 C9H11+ 1 119.0855 0.87
120.0808 C8H10N+ 1 120.0808 -0.13
128.062 C10H8+ 1 128.0621 -0.4
129.0698 C10H9+ 1 129.0699 -0.36
130.0651 C9H8N+ 1 130.0651 0.11
131.0602 C8H7N2+ 1 131.0604 -1.56
131.0729 C9H9N+ 1 131.073 -0.01
131.0855 C10H11+ 1 131.0855 0.1
132.0807 C9H10N+ 1 132.0808 -0.5
133.0761 C8H9N2+ 1 133.076 0.19
133.0886 C9H11N+ 1 133.0886 0.07
134.06 C8H8NO+ 1 134.06 -0.08
134.0964 C9H12N+ 1 134.0964 -0.27
141.0699 C11H9+ 1 141.0699 0.31
142.0652 C10H8N+ 1 142.0651 0.38
143.0729 C10H9N+ 1 143.073 -0.35
144.0808 C10H10N+ 1 144.0808 -0.04
145.0647 C10H9O+ 1 145.0648 -0.56
145.0763 C9H9N2+ 1 145.076 2.04
145.0886 C10H11N+ 1 145.0886 0.13
146.0964 C10H12N+ 1 146.0964 -0.38
147.1041 C10H13N+ 1 147.1043 -0.75
148.112 C10H14N+ 1 148.1121 -0.44
153.0698 C12H9+ 1 153.0699 -0.44
154.0651 C11H8N+ 1 154.0651 0.03
155.0603 C10H7N2+ 1 155.0604 -0.22
156.0807 C11H10N+ 1 156.0808 -0.49
157.0886 C11H11N+ 1 157.0886 0.12
158.0964 C11H12N+ 1 158.0964 -0.04
159.0915 C10H11N2+ 1 159.0917 -0.85
159.1041 C11H13N+ 1 159.1043 -0.82
160.112 C11H14N+ 1 160.1121 -0.47
161.1073 C10H13N2+ 1 161.1073 -0.15
165.0698 C13H9+ 1 165.0699 -0.46
166.0776 C13H10+ 1 166.0777 -0.61
167.073 C12H9N+ 1 167.073 0.12
167.0853 C13H11+ 1 167.0855 -1.18
170.0962 C12H12N+ 1 170.0964 -1.27
171.0915 C11H11N2+ 1 171.0917 -1.02
172.112 C12H14N+ 1 172.1121 -0.5
173.1074 C11H13N2+ 1 173.1073 0.2
174.1152 C11H14N2+ 1 174.1151 0.4
178.0777 C14H10+ 1 178.0777 -0.23
179.0855 C14H11+ 1 179.0855 -0.32
180.0808 C13H10N+ 1 180.0808 0.19
181.1011 C14H13+ 1 181.1012 -0.65
189.0697 C15H9+ 1 189.0699 -0.88
190.0776 C15H10+ 1 190.0777 -0.69
191.0853 C15H11+ 1 191.0855 -1.24
192.0807 C14H10N+ 1 192.0808 -0.6
192.0935 C15H12+ 1 192.0934 1.03
193.0886 C14H11N+ 1 193.0886 0.05
194.0964 C14H12N+ 1 194.0964 0.07
202.0776 C16H10+ 1 202.0777 -0.65
203.0854 C16H11+ 1 203.0855 -0.67
204.0808 C15H10N+ 1 204.0808 0.17
205.0887 C15H11N+ 1 205.0886 0.63
205.1012 C16H13+ 1 205.1012 0.31
206.0965 C15H12N+ 1 206.0964 0.12
207.1043 C15H13N+ 1 207.1043 0.14
208.1121 C15H14N+ 1 208.1121 0.12
217.0887 C16H11N+ 1 217.0886 0.27
218.0964 C16H12N+ 1 218.0964 -0.35
219.0916 C15H11N2+ 1 219.0917 -0.11
219.1042 C16H13N+ 1 219.1043 -0.23
220.112 C16H14N+ 1 220.1121 -0.21
221.1198 C16H15N+ 1 221.1199 -0.28
222.1277 C16H16N+ 1 222.1277 0.02
231.1046 C17H13N+ 1 231.1043 1.38
232.112 C17H14N+ 1 232.1121 -0.5
233.1075 C16H13N2+ 1 233.1073 0.58
234.1278 C17H16N+ 1 234.1277 0.36
235.1228 C16H15N2+ 1 235.123 -0.74
247.1228 C17H15N2+ 1 247.123 -0.83
248.1307 C17H16N2+ 1 248.1308 -0.32
249.1384 C17H17N2+ 1 249.1386 -0.82
250.1464 C17H18N2+ 1 250.1464 -0.2
261.1385 C18H17N2+ 1 261.1386 -0.36
262.1463 C18H18N2+ 1 262.1464 -0.5
263.1541 C18H19N2+ 1 263.1543 -0.55
265.1696 C18H21N2+ 1 265.1699 -1.41
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
51.0229 300010.5 1
53.0386 704124.8 2
56.0495 15389200 59
57.0573 1188696.4 4
58.0651 258918784 999
65.0385 4340226 16
70.0651 41089880 158
72.0807 4321353.5 16
77.0384 2303998.2 8
79.0542 4898180.5 18
80.0494 710860.9 2
82.0651 1327512.1 5
85.076 11664962 45
89.0384 333464.5 1
90.0464 296147.2 1
91.0542 97983272 378
92.0495 5696610.5 21
93.0573 1471698 5
93.0699 2345067.2 9
94.0651 1113115.8 4
95.0491 3070718.2 11
97.0759 335290.4 1
98.0837 1422913.1 5
103.0542 10244394 39
104.0494 2000253.2 7
104.0619 388794.4 1
105.0448 1658998.8 6
105.0699 22513052 86
106.0651 25773638 99
107.0728 1602863.8 6
109.0649 1516361.4 5
115.0542 39145204 151
116.0494 5658570.5 21
116.062 6085292 23
117.0573 20591476 79
117.0698 29435292 113
118.0651 76049664 293
119.0606 1349234 5
119.0729 3261448 12
119.0856 2215978 8
120.0808 34491436 133
128.062 4862027.5 18
129.0698 12456327 48
130.0651 30041736 115
131.0602 757573.8 2
131.0729 11303653 43
131.0855 3319042.8 12
132.0807 11959660 46
133.0761 426726.3 1
133.0886 1126459.6 4
134.06 470321.6 1
134.0964 473245.8 1
141.0699 972310.9 3
142.0652 1196109.6 4
143.0729 3430271 13
144.0808 27961816 107
145.0647 462531.1 1
145.0763 693937.8 2
145.0886 4793582.5 18
146.0964 24573324 94
147.1041 2035742.6 7
148.112 951723.2 3
153.0698 408749 1
154.0651 308814.5 1
155.0603 1288713.8 4
156.0807 2042882 7
157.0886 6769071.5 26
158.0964 19142800 73
159.0915 2361382.2 9
159.1041 1848175.5 7
160.112 1933375.2 7
161.1073 20106424 77
165.0698 4548321.5 17
166.0776 6031050 23
167.073 406602 1
167.0853 1538530.4 5
170.0962 729793.2 2
171.0915 368796.9 1
172.112 2503618.5 9
173.1074 3053553.8 11
174.1152 2619559.8 10
178.0777 15201890 58
179.0855 13921804 53
180.0808 1839356.9 7
181.1011 5253585 20
189.0697 362271.8 1
190.0776 1020601.8 3
191.0853 2634042 10
192.0807 11404812 44
192.0935 1307166.2 5
193.0886 75511000 291
194.0964 14028131 54
202.0776 1458831.9 5
203.0854 1846196 7
204.0808 8316058 32
205.0887 4664807 17
205.1012 315992.3 1
206.0965 20241940 78
207.1043 18934814 73
208.1121 68206368 263
217.0887 2987312 11
218.0964 10264282 39
219.0916 906666.9 3
219.1042 4247325 16
220.112 14526223 56
221.1198 1548336.9 5
222.1277 10436388 40
231.1046 349758.8 1
232.112 3246015.8 12
233.1075 3043509 11
234.1278 2626116 10
235.1228 2341509 9
247.1228 3421684 13
248.1307 10561379 40
249.1384 1608426.9 6
250.1464 2944622.2 11
261.1385 831895.8 3
262.1463 1082334.8 4
263.1541 5897592.5 22
265.1696 1426734.9 5
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