ACCESSION: MSBNK-Eawag-EQ327708
RECORD_TITLE: Normianserin; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-014l-9800000000-17fbf6663b6083078394
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 -0.59
53.0386 C4H5+ 1 53.0386 -0.31
54.0338 C3H4N+ 1 54.0338 -0.84
56.0494 C3H6N+ 1 56.0495 -0.99
61.0072 C5H+ 1 61.0073 -0.76
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.74
64.0307 C5H4+ 1 64.0308 -0.96
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.78
67.0416 C4H5N+ 1 67.0417 -0.75
67.0541 C5H7+ 1 67.0542 -2.19
68.0494 C4H6N+ 1 68.0495 -0.82
71.0603 C3H7N2+ 1 71.0604 -0.91
74.0149 C6H2+ 1 74.0151 -2.72
75.0228 C6H3+ 1 75.0229 -2.09
76.0306 C6H4+ 1 76.0308 -1.34
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.84
78.0463 C6H6+ 1 78.0464 -0.79
79.0542 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -1.57
81.0335 C5H5O+ 1 81.0335 -0.01
83.0603 C4H7N2+ 1 83.0604 -0.54
87.0227 C7H3+ 1 87.0229 -2.83
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.29
92.0494 C6H6N+ 1 92.0495 -0.93
93.0573 C6H7N+ 1 93.0573 0.1
94.0412 C6H6O+ 1 94.0413 -0.81
94.065 C6H8N+ 1 94.0651 -0.8
95.0491 C6H7O+ 1 95.0491 -0.33
96.0443 C5H6NO+ 1 96.0444 -1.15
101.0386 C8H5+ 1 101.0386 0.23
102.0464 C8H6+ 1 102.0464 -0.21
103.0542 C8H7+ 1 103.0542 -0.45
104.0494 C7H6N+ 1 104.0495 -0.92
104.0621 C8H8+ 1 104.0621 0.08
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0698 C8H9+ 1 105.0699 -0.44
106.0651 C7H8N+ 1 106.0651 -0.43
109.0648 C7H9O+ 1 109.0648 0.08
113.0384 C9H5+ 1 113.0386 -1.83
115.0542 C9H7+ 1 115.0542 -0.23
116.0494 C8H6N+ 1 116.0495 -0.48
116.0619 C9H8+ 1 116.0621 -1.39
117.0572 C8H7N+ 1 117.0573 -0.52
118.065 C8H8N+ 1 118.0651 -0.64
119.0493 C8H7O+ 1 119.0491 1.33
119.0605 C7H7N2+ 1 119.0604 0.63
119.073 C8H9N+ 1 119.073 -0.01
120.0806 C8H10N+ 1 120.0808 -1.38
126.0464 C10H6+ 1 126.0464 -0.09
127.0542 C10H7+ 1 127.0542 -0.13
128.0495 C9H6N+ 1 128.0495 -0.12
128.062 C10H8+ 1 128.0621 -0.4
129.0446 C8H5N2+ 1 129.0447 -0.73
129.0572 C9H7N+ 1 129.0573 -0.62
129.0697 C10H9+ 1 129.0699 -1.21
130.0651 C9H8N+ 1 130.0651 -0.12
131.0604 C8H7N2+ 1 131.0604 0.42
131.0729 C9H9N+ 1 131.073 -0.01
132.0683 C8H8N2+ 1 132.0682 0.68
132.0805 C9H10N+ 1 132.0808 -1.78
134.0601 C8H8NO+ 1 134.06 0.15
139.0541 C11H7+ 1 139.0542 -1.05
140.0496 C10H6N+ 1 140.0495 0.96
140.0619 C11H8+ 1 140.0621 -0.87
141.0571 C10H7N+ 1 141.0573 -1.71
141.0696 C11H9+ 1 141.0699 -2.17
142.0651 C10H8N+ 1 142.0651 -0.25
143.0731 C10H9N+ 1 143.073 1.25
144.0807 C10H10N+ 1 144.0808 -0.53
145.0647 C10H9O+ 1 145.0648 -0.35
145.0759 C9H9N2+ 1 145.076 -1
146.06 C9H8NO+ 1 146.06 -0.55
150.0461 C12H6+ 1 150.0464 -2.21
151.0541 C12H7+ 1 151.0542 -0.77
152.062 C12H8+ 1 152.0621 -0.34
153.0573 C11H7N+ 1 153.0573 -0.07
153.0698 C12H9+ 1 153.0699 -0.5
154.065 C11H8N+ 1 154.0651 -0.75
155.0604 C10H7N2+ 1 155.0604 -0.09
156.0805 C11H10N+ 1 156.0808 -1.51
163.0541 C13H7+ 1 163.0542 -0.53
164.062 C13H8+ 1 164.0621 -0.31
165.0699 C13H9+ 1 165.0699 -0.16
166.0651 C12H8N+ 1 166.0651 0.15
166.0776 C13H10+ 1 166.0777 -0.61
167.0728 C12H9N+ 1 167.073 -0.9
168.0569 C12H8O+ 1 168.057 -0.45
169.0647 C12H9O+ 1 169.0648 -0.42
175.0542 C14H7+ 1 175.0542 -0.32
176.062 C14H8+ 1 176.0621 -0.29
177.0572 C13H7N+ 1 177.0573 -0.85
177.0698 C14H9+ 1 177.0699 -0.43
178.0776 C14H10+ 1 178.0777 -0.4
179.0605 C12H7N2+ 1 179.0604 0.92
179.0728 C13H9N+ 1 179.073 -0.62
179.0856 C14H11+ 1 179.0855 0.19
180.0806 C13H10N+ 1 180.0808 -0.92
189.0698 C15H9+ 1 189.0699 -0.3
190.065 C14H8N+ 1 190.0651 -0.92
190.0779 C15H10+ 1 190.0777 0.94
191.0728 C14H9N+ 1 191.073 -0.79
191.0856 C15H11+ 1 191.0855 0.59
192.0807 C14H10N+ 1 192.0808 -0.55
193.0885 C14H11N+ 1 193.0886 -0.37
200.0618 C16H8+ 1 200.0621 -1.21
201.057 C15H7N+ 1 201.0573 -1.69
201.0697 C16H9+ 1 201.0699 -1.03
202.0775 C16H10+ 1 202.0777 -0.95
203.0727 C15H9N+ 1 203.073 -1.04
203.0862 C16H11+ 1 203.0855 3.27
204.0808 C15H10N+ 1 204.0808 -0.08
205.0755 C14H9N2+ 1 205.076 -2.46
205.0887 C15H11N+ 1 205.0886 0.34
206.0966 C15H12N+ 1 206.0964 0.8
214.0647 C16H8N+ 1 214.0651 -2.08
215.0725 C16H9N+ 1 215.073 -1.91
216.0808 C16H10N+ 1 216.0808 -0.03
217.0885 C16H11N+ 1 217.0886 -0.37
218.0841 C15H10N2+ 1 218.0838 1.06
218.0962 C16H12N+ 1 218.0964 -1.17
219.0916 C15H11N2+ 1 219.0917 -0.16
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
50.0151 12612994 92
51.0229 14550516 107
53.0022 1028499.8 7
53.0386 14078812 103
54.0338 718199.6 5
56.0494 1508308.9 11
61.0072 184803.2 1
62.0151 1011301.7 7
63.0229 10225328 75
64.0307 1089208.1 8
65.0385 95149936 700
66.0464 6126196 45
67.0416 377068.2 2
67.0541 394843.8 2
68.0494 173067.3 1
71.0603 2435999.5 17
74.0149 236845.6 1
75.0228 2001336 14
76.0306 386755.6 2
77.0385 34721596 255
78.0338 741372.2 5
78.0463 8397401 61
79.0542 12450758 91
80.0494 1638338.2 12
81.0335 1840300.9 13
83.0603 872947.9 6
87.0227 251424.4 1
89.0385 50222216 369
90.0464 24901674 183
91.0542 135786704 999
92.0494 3366754.5 24
93.0573 8873862 65
94.0412 644988.9 4
94.065 334314.3 2
95.0491 57769408 425
96.0443 736525.7 5
101.0386 658900.2 4
102.0464 4645191 34
103.0542 25307672 186
104.0494 4606402 33
104.0621 625457.8 4
105.0447 30023458 220
105.0698 5859770 43
106.0651 5167145 38
109.0648 208385.1 1
113.0384 305536 2
115.0542 72183688 531
116.0494 4627584 34
116.0619 3218005.8 23
117.0572 37248948 274
118.065 15951233 117
119.0493 157413.4 1
119.0605 156315 1
119.073 733426.8 5
120.0806 868446.3 6
126.0464 1560385.1 11
127.0542 1583762 11
128.0495 3496014 25
128.062 12075858 88
129.0446 1804395.5 13
129.0572 704924.9 5
129.0697 661659.9 4
130.0651 23036950 169
131.0604 2447408.8 18
131.0729 996113.8 7
132.0683 603487.2 4
132.0805 1213299.6 8
134.0601 244377.7 1
139.0541 3129472 23
140.0496 1578202.2 11
140.0619 326674.2 2
141.0571 349510.7 2
141.0696 1008014.9 7
142.0651 1415657.8 10
143.0731 1253123.9 9
144.0807 1047384.1 7
145.0647 1430373.1 10
145.0759 227970.7 1
146.06 1383603 10
150.0461 1327619.1 9
151.0541 2102501 15
152.062 17226458 126
153.0573 361829.9 2
153.0698 1389425.6 10
154.065 642733.2 4
155.0604 2194525.8 16
156.0805 366685.8 2
163.0541 2276421.2 16
164.062 4643390 34
165.0699 58557144 430
166.0651 1725154.4 12
166.0776 940417.8 6
167.0728 2579156 18
168.0569 1496026.1 11
169.0647 5504292 40
175.0542 184518.5 1
176.062 14133392 103
177.0572 1095415.4 8
177.0698 7910673.5 58
178.0663 1621969.5 11
178.0776 23030922 169
179.0605 1648430.4 12
179.0728 1322889.8 9
179.0856 1024610.4 7
180.0806 2185523.2 16
189.0698 8167971.5 60
190.065 3634316.5 26
190.0779 619517.8 4
191.0728 7076363 52
191.0856 900914.1 6
192.0807 5926381 43
193.0885 4752077 34
200.0618 593461.6 4
201.057 266946.8 1
201.0697 231402.8 1
202.0775 1722434.8 12
203.0727 1431481.9 10
203.0862 190722.6 1
204.0808 8734018 64
205.0755 206852.4 1
205.0887 600226.2 4
206.0966 2302572.2 16
214.0647 164830.1 1
215.0725 233778.4 1
216.0808 6986736 51
217.0885 5030125 37
218.0841 383252.2 2
218.0962 355096.6 2
219.0916 755111.8 5
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