ACCESSION: MSBNK-Eawag-EQ327706
RECORD_TITLE: Normianserin; 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 3277
CH$NAME: Normianserin
CH$NAME: N-desmethylmianserin
CH$NAME: 1,2,3,4,10,14b-Hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H18N2
CH$EXACT_MASS: 250.14700
CH$SMILES: C3c1ccccc1C2CNCCN2c4ccccc34
CH$IUPAC: InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2
CH$LINK: CAS
76134-77-5
CH$LINK: PUBCHEM
CID:115194
CH$LINK: INCHIKEY
ZBILSSSEXRZGKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
103070
CH$LINK: COMPTOX
DTXSID20891477
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.1539
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1543
MS$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: splash10-00kf-3900000000-2e58fb4e7c1173898680
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.83
51.0227 C4H3+ 1 51.0229 -4.64
53.0386 C4H5+ 1 53.0386 -0.5
54.0337 C3H4N+ 1 54.0338 -1.77
56.0494 C3H6N+ 1 56.0495 -0.99
58.0651 C3H8N+ 1 58.0651 -1.13
63.0227 C5H3+ 1 63.0229 -3.12
65.0385 C5H5+ 1 65.0386 -1.02
66.0463 C5H6+ 1 66.0464 -1.69
67.0542 C5H7+ 1 67.0542 -0.84
68.0133 C3H2NO+ 1 68.0131 3.09
68.0494 C4H6N+ 1 68.0495 -0.38
71.0603 C3H7N2+ 1 71.0604 -1.47
77.0384 C6H5+ 1 77.0386 -1.64
78.0463 C6H6+ 1 78.0464 -1.3
79.0541 C6H7+ 1 79.0542 -1.22
80.0493 C5H6N+ 1 80.0495 -1.82
81.0335 C5H5O+ 1 81.0335 0.23
83.0603 C4H7N2+ 1 83.0604 -0.9
84.0681 C4H8N2+ 1 84.0682 -1.66
89.0384 C7H5+ 1 89.0386 -1.98
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 -0.84
92.0494 C6H6N+ 1 92.0495 -1.04
92.062 C7H8+ 1 92.0621 -0.89
93.0572 C6H7N+ 1 93.0573 -0.65
93.0698 C7H9+ 1 93.0699 -0.5
94.0651 C6H8N+ 1 94.0651 -0.7
95.049 C6H7O+ 1 95.0491 -0.96
96.0444 C5H6NO+ 1 96.0444 -0.11
102.0463 C8H6+ 1 102.0464 -0.7
103.0541 C8H7+ 1 103.0542 -0.94
104.0494 C7H6N+ 1 104.0495 -1.02
104.0619 C8H8+ 1 104.0621 -1.75
105.0447 C6H5N2+ 1 105.0447 -0.61
105.0698 C8H9+ 1 105.0699 -0.73
106.065 C7H8N+ 1 106.0651 -1
107.0728 C7H9N+ 1 107.073 -1.69
109.0647 C7H9O+ 1 109.0648 -0.47
110.0599 C6H8NO+ 1 110.06 -1.37
115.0541 C9H7+ 1 115.0542 -0.75
116.0494 C8H6N+ 1 116.0495 -0.82
116.0619 C9H8+ 1 116.0621 -0.96
117.0572 C8H7N+ 1 117.0573 -0.95
117.0697 C9H9+ 1 117.0699 -1.25
118.065 C8H8N+ 1 118.0651 -1.23
119.0602 C7H7N2+ 1 119.0604 -1.21
119.0728 C8H9N+ 1 119.073 -1.01
119.0852 C9H11+ 1 119.0855 -2.58
120.0807 C8H10N+ 1 120.0808 -0.96
127.0543 C10H7+ 1 127.0542 0.42
128.0494 C9H6N+ 1 128.0495 -0.9
128.0619 C10H8+ 1 128.0621 -0.87
129.0697 C10H9+ 1 129.0699 -1.37
130.0651 C9H8N+ 1 130.0651 -0.58
131.0604 C8H7N2+ 1 131.0604 0.04
131.0728 C9H9N+ 1 131.073 -0.77
131.0854 C10H11+ 1 131.0855 -1.27
132.0681 C8H8N2+ 1 132.0682 -0.53
132.0806 C9H10N+ 1 132.0808 -0.95
133.0761 C8H9N2+ 1 133.076 0.19
134.0601 C8H8NO+ 1 134.06 0.15
134.0963 C9H12N+ 1 134.0964 -0.79
141.0697 C11H9+ 1 141.0699 -1.04
142.065 C10H8N+ 1 142.0651 -1.24
143.0728 C10H9N+ 1 143.073 -0.98
144.0806 C10H10N+ 1 144.0808 -0.87
145.0649 C10H9O+ 1 145.0648 0.4
145.0759 C9H9N2+ 1 145.076 -1.14
145.0883 C10H11N+ 1 145.0886 -1.87
146.0596 C9H8NO+ 1 146.06 -2.81
146.0962 C10H12N+ 1 146.0964 -1.2
147.0915 C9H11N2+ 1 147.0917 -1.05
152.0618 C12H8+ 1 152.0621 -1.33
153.0696 C12H9+ 1 153.0699 -1.94
154.0649 C11H8N+ 1 154.0651 -1.53
155.0602 C10H7N2+ 1 155.0604 -0.8
156.0807 C11H10N+ 1 156.0808 -0.68
157.0885 C11H11N+ 1 157.0886 -0.39
158.0963 C11H12N+ 1 158.0964 -0.86
159.0915 C10H11N2+ 1 159.0917 -1.22
160.0994 C10H12N2+ 1 160.0995 -0.81
165.0697 C13H9+ 1 165.0699 -0.83
166.0776 C13H10+ 1 166.0777 -0.67
167.0732 C12H9N+ 1 167.073 1.55
167.0853 C13H11+ 1 167.0855 -1.48
168.0807 C12H10N+ 1 168.0808 -0.21
169.0643 C12H9O+ 1 169.0648 -2.73
176.0618 C14H8+ 1 176.0621 -1.6
177.0697 C14H9+ 1 177.0699 -0.89
178.0775 C14H10+ 1 178.0777 -1.02
179.0853 C14H11+ 1 179.0855 -1.21
180.0806 C13H10N+ 1 180.0808 -1.03
180.0929 C14H12+ 1 180.0934 -2.62
181.0884 C13H11N+ 1 181.0886 -1.22
181.1009 C14H13+ 1 181.1012 -1.53
189.0699 C15H9+ 1 189.0699 0.23
190.0777 C15H10+ 1 190.0777 -0.27
191.0724 C14H9N+ 1 191.073 -3.14
191.0852 C15H11+ 1 191.0855 -1.76
192.0805 C14H10N+ 1 192.0808 -1.33
192.0934 C15H12+ 1 192.0934 0.3
193.0885 C14H11N+ 1 193.0886 -0.63
194.0963 C14H12N+ 1 194.0964 -0.75
196.1121 C14H14N+ 1 196.1121 0.33
202.0777 C16H10+ 1 202.0777 0.19
203.085 C16H11+ 1 203.0855 -2.5
204.0807 C15H10N+ 1 204.0808 -0.57
205.0887 C15H11N+ 1 205.0886 0.34
206.0963 C15H12N+ 1 206.0964 -0.61
207.1042 C15H13N+ 1 207.1043 -0.29
208.1119 C15H14N+ 1 208.1121 -0.7
216.0808 C16H10N+ 1 216.0808 0.11
217.0884 C16H11N+ 1 217.0886 -0.88
218.0963 C16H12N+ 1 218.0964 -0.76
219.0911 C15H11N2+ 1 219.0917 -2.53
219.1039 C16H13N+ 1 219.1043 -1.56
220.1119 C16H14N+ 1 220.1121 -0.8
221.1073 C15H13N2+ 1 221.1073 -0.07
222.1275 C16H16N+ 1 222.1277 -1.2
230.0959 C17H12N+ 1 230.0964 -2.29
232.1115 C17H14N+ 1 232.1121 -2.35
233.1072 C16H13N2+ 1 233.1073 -0.36
234.1145 C16H14N2+ 1 234.1151 -2.69
235.1225 C16H15N2+ 1 235.123 -1.93
249.1383 C17H17N2+ 1 249.1386 -1.46
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
50.015 1234810.4 6
51.0227 1840464.4 10
53.0386 5991221.5 33
54.0337 667819 3
56.0494 7695818.5 43
58.0651 892268.5 5
63.0227 707576.5 4
65.0385 15590849 88
66.0463 283671.3 1
67.0542 702158.8 3
68.0133 818347.6 4
68.0494 340363.7 1
71.0603 5676220.5 32
77.0384 14162317 80
78.0463 4029559.2 22
79.0541 18961548 107
80.0493 2116728.5 11
81.0335 327057 1
83.0603 708489.4 4
84.0681 895894.8 5
89.0384 3026894.5 17
90.0464 1627403 9
91.0542 176648800 999
92.0494 16197452 91
92.062 1197170.1 6
93.0572 11885410 67
93.0698 8174858.5 46
94.0651 4845576.5 27
95.049 25669210 145
96.0444 236839.2 1
102.0463 860643.4 4
103.0541 46634944 263
104.0494 3901591.8 22
104.0619 684986.6 3
105.0447 12648951 71
105.0698 36112624 204
106.065 26868110 151
107.0728 1001312.4 5
109.0647 1782258.8 10
110.0599 376760.4 2
115.0541 72120680 407
116.0494 10336812 58
116.0619 14498443 81
117.0572 38958284 220
117.0697 20466526 115
118.065 127717576 722
119.0602 1915064.1 10
119.0728 6943904 39
119.0852 1360907 7
120.0807 57460748 324
127.0543 221266.7 1
128.0494 1846875.5 10
128.0619 10967891 62
129.0697 10656823 60
130.0651 55959628 316
131.0604 1609227.2 9
131.0728 7994489.5 45
131.0854 1006602.2 5
132.0681 4098140.5 23
132.0806 47053856 266
133.0761 193181.2 1
134.0601 1423106.9 8
134.0963 386013.4 2
141.0697 3164373 17
142.065 1198074.8 6
143.0728 12793136 72
144.0806 14240790 80
145.0649 1184339.5 6
145.0759 2524935.8 14
145.0883 388735.2 2
146.0596 1246394.5 7
146.0962 4136381 23
147.0915 18634780 105
152.0618 1902163.5 10
153.0696 1555701.9 8
154.0649 342310.1 1
155.0602 2165174.5 12
156.0807 1497618.2 8
157.0885 1455660.2 8
158.0963 3724929.5 21
159.0915 2485818.2 14
160.0994 864807.8 4
165.0697 11681823 66
166.0776 12155496 68
167.0732 1587843.1 8
167.0853 1650774.6 9
168.0807 321420 1
169.0643 178606 1
176.0618 269549.1 1
177.0697 1151619.5 6
178.0775 23482560 132
179.0853 9573550 54
180.0806 3877859.5 21
180.0929 295168.9 1
181.0884 409313.1 2
181.1009 4234041.5 23
189.0699 1451592.5 8
190.0777 1327091.5 7
191.0724 1034441 5
191.0852 3723337.5 21
192.0805 8410371 47
192.0934 876019.7 4
193.0885 112558224 636
194.0963 5750330.5 32
196.1121 378140.9 2
202.0777 2044107.6 11
203.085 952555.2 5
204.0807 14598860 82
205.0887 2705393.2 15
206.0963 16577482 93
207.1042 9726865 55
208.1119 22079260 124
216.0808 266215 1
217.0884 6120700 34
218.0963 14092359 79
219.0911 865551.5 4
219.1039 2527862.8 14
220.1119 2290034.8 12
221.1073 1213566.8 6
222.1275 696357.3 3
230.0959 269422.5 1
232.1115 1286715.8 7
233.1072 893306.3 5
234.1145 371046.6 2
235.1225 341876.8 1
249.1383 789119 4
//
