ACCESSION: MSBNK-Eawag-EQ327705
RECORD_TITLE: Normianserin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$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: splash10-05u6-2910000000-8a1cae5ba70d46074a95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -3.23
51.0228 C4H3+ 1 51.0229 -1.89
53.0386 C4H5+ 1 53.0386 -0.31
54.0338 C3H4N+ 1 54.0338 -0.47
56.0494 C3H6N+ 1 56.0495 -0.64
58.0651 C3H8N+ 1 58.0651 -0.61
63.0226 C5H3+ 1 63.0229 -4.39
65.0385 C5H5+ 1 65.0386 -1.18
67.0542 C5H7+ 1 67.0542 -0.25
68.0494 C4H6N+ 1 68.0495 -0.38
71.0603 C3H7N2+ 1 71.0604 -0.91
77.0384 C6H5+ 1 77.0386 -1.64
78.0463 C6H6+ 1 78.0464 -1.05
79.0541 C6H7+ 1 79.0542 -1.1
80.0494 C5H6N+ 1 80.0495 -1.19
83.0602 C4H7N2+ 1 83.0604 -1.98
84.0681 C4H8N2+ 1 84.0682 -0.83
89.0385 C7H5+ 1 89.0386 -1.08
90.0463 C7H6+ 1 90.0464 -0.91
91.0542 C7H7+ 1 91.0542 -0.4
92.0494 C6H6N+ 1 92.0495 -0.82
93.0573 C6H7N+ 1 93.0573 -0.44
93.0699 C7H9+ 1 93.0699 -0.07
94.041 C6H6O+ 1 94.0413 -2.94
94.0651 C6H8N+ 1 94.0651 -0.7
95.0491 C6H7O+ 1 95.0491 -0.75
102.0463 C8H6+ 1 102.0464 -1.09
103.0542 C8H7+ 1 103.0542 -0.74
104.0494 C7H6N+ 1 104.0495 -0.53
104.0619 C8H8+ 1 104.0621 -1.75
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0698 C8H9+ 1 105.0699 -0.44
106.0651 C7H8N+ 1 106.0651 -0.52
107.0728 C7H9N+ 1 107.073 -1.41
109.0646 C7H9O+ 1 109.0648 -1.48
110.0601 C6H8NO+ 1 110.06 0.09
115.0542 C9H7+ 1 115.0542 -0.41
116.0494 C8H6N+ 1 116.0495 -0.31
116.062 C9H8+ 1 116.0621 -0.7
117.0572 C8H7N+ 1 117.0573 -0.52
117.0698 C9H9+ 1 117.0699 -0.74
118.065 C8H8N+ 1 118.0651 -0.81
119.0604 C7H7N2+ 1 119.0604 -0.04
119.0729 C8H9N+ 1 119.073 -0.59
119.0855 C9H11+ 1 119.0855 -0.56
120.0807 C8H10N+ 1 120.0808 -0.55
127.0541 C10H7+ 1 127.0542 -0.68
128.0493 C9H6N+ 1 128.0495 -1.45
128.062 C10H8+ 1 128.0621 -0.64
129.0698 C10H9+ 1 129.0699 -0.75
130.0651 C9H8N+ 1 130.0651 -0.2
131.0604 C8H7N2+ 1 131.0604 0.27
131.0729 C9H9N+ 1 131.073 -0.54
131.0855 C10H11+ 1 131.0855 -0.59
132.0807 C9H10N+ 1 132.0808 -0.65
133.0759 C8H9N2+ 1 133.076 -1.01
133.0886 C9H11N+ 1 133.0886 -0.01
134.06 C8H8NO+ 1 134.06 -0.38
134.0964 C9H12N+ 1 134.0964 -0.34
141.0697 C11H9+ 1 141.0699 -1.04
142.065 C10H8N+ 1 142.0651 -0.6
143.0728 C10H9N+ 1 143.073 -0.7
144.0807 C10H10N+ 1 144.0808 -0.66
145.0647 C10H9O+ 1 145.0648 -0.91
145.0759 C9H9N2+ 1 145.076 -0.58
145.0886 C10H11N+ 1 145.0886 0.13
146.0599 C9H8NO+ 1 146.06 -0.76
146.0963 C10H12N+ 1 146.0964 -0.79
147.0916 C9H11N2+ 1 147.0917 -0.71
152.0615 C12H8+ 1 152.0621 -3.83
153.0696 C12H9+ 1 153.0699 -2
155.0602 C10H7N2+ 1 155.0604 -1
156.0807 C11H10N+ 1 156.0808 -0.23
157.0884 C11H11N+ 1 157.0886 -1.53
158.0964 C11H12N+ 1 158.0964 -0.42
159.0915 C10H11N2+ 1 159.0917 -0.85
160.0994 C10H12N2+ 1 160.0995 -0.56
165.0696 C13H9+ 1 165.0699 -1.37
166.0776 C13H10+ 1 166.0777 -0.49
167.0728 C12H9N+ 1 167.073 -0.9
167.0853 C13H11+ 1 167.0855 -1.36
168.0806 C12H10N+ 1 168.0808 -0.99
177.0694 C14H9+ 1 177.0699 -2.52
178.0776 C14H10+ 1 178.0777 -0.74
179.0854 C14H11+ 1 179.0855 -0.65
180.0807 C13H10N+ 1 180.0808 -0.42
180.0933 C14H12+ 1 180.0934 -0.45
181.0884 C13H11N+ 1 181.0886 -1
181.101 C14H13+ 1 181.1012 -0.76
190.0775 C15H10+ 1 190.0777 -1.27
191.0723 C14H9N+ 1 191.073 -3.35
191.0855 C15H11+ 1 191.0855 0.07
192.0804 C14H10N+ 1 192.0808 -1.75
192.0931 C15H12+ 1 192.0934 -1.41
193.0885 C14H11N+ 1 193.0886 -0.26
194.0964 C14H12N+ 1 194.0964 -0.18
196.1119 C14H14N+ 1 196.1121 -0.74
202.0779 C16H10+ 1 202.0777 0.93
203.0853 C16H11+ 1 203.0855 -1.17
204.0808 C15H10N+ 1 204.0808 -0.08
205.0884 C15H11N+ 1 205.0886 -1.17
206.0964 C15H12N+ 1 206.0964 -0.37
207.1042 C15H13N+ 1 207.1043 -0.49
208.112 C15H14N+ 1 208.1121 -0.27
210.1273 C15H16N+ 1 210.1277 -1.88
217.0888 C16H11N+ 1 217.0886 0.78
218.0964 C16H12N+ 1 218.0964 -0.35
219.1041 C16H13N+ 1 219.1043 -0.69
220.112 C16H14N+ 1 220.1121 -0.21
221.1074 C15H13N2+ 1 221.1073 0.48
222.1275 C16H16N+ 1 222.1277 -1.15
223.1226 C15H15N2+ 1 223.123 -1.64
230.0971 C17H12N+ 1 230.0964 3.15
232.1117 C17H14N+ 1 232.1121 -1.49
233.1074 C16H13N2+ 1 233.1073 0.19
233.1188 C17H15N+ 1 233.1199 -4.68
234.1156 C16H14N2+ 1 234.1151 2.09
234.1273 C17H16N+ 1 234.1277 -1.78
235.1229 C16H15N2+ 1 235.123 -0.49
249.1386 C17H17N2+ 1 249.1386 -0.22
251.1539 C17H19N2+ 1 251.1543 -1.69
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
50.0149 750762.4 4
51.0228 1019501.9 6
53.0386 3154725.8 19
54.0338 363250.9 2
56.0494 10571107 64
58.0651 1926173.6 11
63.0226 255471.6 1
65.0385 5597880 34
67.0542 254281.7 1
68.0494 328790.2 2
71.0603 8846284 53
77.0384 6233469.5 38
78.0463 2027312.4 12
79.0541 11725902 71
80.0494 1987946.6 12
83.0602 1129456.1 6
84.0681 1016051.7 6
89.0385 389668.4 2
90.0463 394167.7 2
91.0542 121609504 742
92.0494 13345295 81
93.0573 10100284 61
93.0699 8889717 54
94.041 236945.3 1
94.0651 3186864.5 19
95.0491 9945499 60
102.0463 277672.4 1
103.0542 32844078 200
104.0494 3143242 19
104.0619 270123.3 1
105.0447 4031921.8 24
105.0698 38936072 237
106.0651 22967966 140
107.0728 1448200.6 8
109.0646 1245033.2 7
110.0601 656019.9 4
115.0542 49969748 304
116.0494 6050001.5 36
116.062 10509596 64
117.0572 23431250 142
117.0698 25948862 158
118.065 163694176 999
119.0604 1865089.2 11
119.0729 7895437.5 48
119.0855 2198031.5 13
120.0807 117195024 715
127.0541 187235 1
128.0493 1126434.4 6
128.062 5468066.5 33
129.0698 17759328 108
130.0651 54738260 334
131.0604 1188322.2 7
131.0729 6922962.5 42
131.0855 2601419.2 15
132.0807 84655152 516
133.0759 326346.2 1
133.0886 302242.8 1
134.06 892898 5
134.0964 2375352 14
141.0697 2453989.2 14
142.065 1255585.2 7
143.0728 11305929 68
144.0807 18482238 112
145.0647 962337.8 5
145.0759 2975848 18
145.0886 2189130.8 13
146.0599 637070.7 3
146.0963 9562415 58
147.0916 40990276 250
152.0615 265771.4 1
153.0696 383587.1 2
155.0602 1290348 7
156.0807 1819124.6 11
157.0884 1162800.8 7
158.0964 9134742 55
159.0915 2489638.8 15
160.0994 2736491.8 16
165.0696 3677019 22
166.0776 8277579 50
167.0728 1177699.6 7
167.0853 2192419 13
168.0806 250921.7 1
177.0694 416783.3 2
178.0776 14865987 90
179.0854 13604088 83
180.0807 2853171 17
180.0933 259705.9 1
181.0884 1179974.1 7
181.101 9967713 60
190.0775 746641.8 4
191.0723 311226.3 1
191.0855 3198922.2 19
192.0804 2137890.8 13
192.0931 1168628 7
193.0885 100336032 612
194.0964 8928988 54
196.1119 3300866 20
202.0779 1401678.8 8
203.0853 843302.1 5
204.0808 11384933 69
205.0884 3982358.8 24
206.0964 15017515 91
207.1042 11466075 69
208.112 109291448 666
210.1273 175035.4 1
217.0888 3165240.8 19
218.0964 13624682 83
219.1041 5053134.5 30
220.112 4410684 26
221.1074 2519209.5 15
222.1275 2977371.8 18
223.1226 303026.8 1
230.0971 284137.6 1
232.1117 2697512.8 16
233.1074 344605.9 2
233.1188 271231.3 1
234.1156 398177.1 2
234.1273 2977788 18
235.1229 727468.8 4
249.1386 4571026 27
251.1539 1331851.9 8
//
