ACCESSION: MSBNK-Eawag-EQ327709
RECORD_TITLE: Normianserin; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-014i-9600000000-615a0bbd5ab5e36b41e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 -0.84
55.0178 C3H3O+ 1 55.0178 -0.2
56.0495 C3H6N+ 1 56.0495 -0.46
61.0072 C5H+ 1 61.0073 -1.25
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.26
64.0307 C5H4+ 1 64.0308 -0.65
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.33
67.0416 C4H5N+ 1 67.0417 -0.31
67.0542 C5H7+ 1 67.0542 -0.7
71.0603 C3H7N2+ 1 71.0604 -0.77
74.015 C6H2+ 1 74.0151 -1.24
75.0228 C6H3+ 1 75.0229 -1.15
76.0306 C6H4+ 1 76.0308 -1.47
77.0385 C6H5+ 1 77.0386 -0.99
78.0337 C5H4N+ 1 78.0338 -1.99
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -1.07
81.0335 C5H5O+ 1 81.0335 -0.14
83.0603 C4H7N2+ 1 83.0604 -0.66
87.0229 C7H3+ 1 87.0229 -0.19
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.6
93.0573 C6H7N+ 1 93.0573 0.1
94.0412 C6H6O+ 1 94.0413 -0.92
95.0491 C6H7O+ 1 95.0491 -0.12
96.0443 C5H6NO+ 1 96.0444 -0.52
101.0385 C8H5+ 1 101.0386 -0.56
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.73
105.0447 C6H5N2+ 1 105.0447 0.05
105.0699 C8H9+ 1 105.0699 -0.16
106.0651 C7H8N+ 1 106.0651 0.14
109.065 C7H9O+ 1 109.0648 1.55
113.0386 C9H5+ 1 113.0386 0.03
114.0463 C9H6+ 1 114.0464 -0.98
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.57
116.0619 C9H8+ 1 116.0621 -0.96
117.0572 C8H7N+ 1 117.0573 -0.43
118.0651 C8H8N+ 1 118.0651 -0.47
119.049 C8H7O+ 1 119.0491 -1.1
126.0464 C10H6+ 1 126.0464 -0.41
127.0541 C10H7+ 1 127.0542 -1
128.0494 C9H6N+ 1 128.0495 -0.75
128.062 C10H8+ 1 128.0621 -0.4
129.0446 C8H5N2+ 1 129.0447 -0.81
129.0571 C9H7N+ 1 129.0573 -1.71
130.0651 C9H8N+ 1 130.0651 0.11
131.0605 C8H7N2+ 1 131.0604 0.65
139.0542 C11H7+ 1 139.0542 -0.34
140.0495 C10H6N+ 1 140.0495 -0.18
140.062 C11H8+ 1 140.0621 -0.65
141.0571 C10H7N+ 1 141.0573 -1.28
141.0698 C11H9+ 1 141.0699 -0.61
142.065 C10H8N+ 1 142.0651 -0.88
143.0728 C10H9N+ 1 143.073 -1.19
144.0804 C10H10N+ 1 144.0808 -2.54
145.0646 C10H9O+ 1 145.0648 -1.18
146.06 C9H8NO+ 1 146.06 -0.21
150.0464 C12H6+ 1 150.0464 -0.08
151.0543 C12H7+ 1 151.0542 0.42
152.062 C12H8+ 1 152.0621 -0.01
153.0569 C11H7N+ 1 153.0573 -2.42
153.0698 C12H9+ 1 153.0699 -0.63
154.0651 C11H8N+ 1 154.0651 -0.17
155.0603 C10H7N2+ 1 155.0604 -0.74
163.0542 C13H7+ 1 163.0542 -0.22
164.062 C13H8+ 1 164.0621 -0.07
165.0699 C13H9+ 1 165.0699 0.02
166.0651 C12H8N+ 1 166.0651 -0.03
167.0728 C12H9N+ 1 167.073 -0.84
168.0568 C12H8O+ 1 168.057 -1.05
169.0648 C12H9O+ 1 169.0648 -0.19
175.0545 C14H7+ 1 175.0542 1.5
176.062 C14H8+ 1 176.0621 -0.24
177.0579 C13H7N+ 1 177.0573 3.44
177.0699 C14H9+ 1 177.0699 -0.09
178.0777 C14H10+ 1 178.0777 -0.23
179.0604 C12H7N2+ 1 179.0604 0.14
179.0728 C13H9N+ 1 179.073 -1.06
180.0807 C13H10N+ 1 180.0808 -0.59
189.0699 C15H9+ 1 189.0699 -0.09
190.0651 C14H8N+ 1 190.0651 0.02
191.0729 C14H9N+ 1 191.073 -0.47
192.0805 C14H10N+ 1 192.0808 -1.44
200.062 C16H8+ 1 200.0621 -0.41
201.0573 C15H7N+ 1 201.0573 -0.1
201.0691 C16H9+ 1 201.0699 -3.76
202.0776 C16H10+ 1 202.0777 -0.7
203.0726 C15H9N+ 1 203.073 -1.73
204.0808 C15H10N+ 1 204.0808 0.02
205.0758 C14H9N2+ 1 205.076 -1
214.065 C16H8N+ 1 214.0651 -0.45
215.0728 C16H9N+ 1 215.073 -0.89
216.0807 C16H10N+ 1 216.0808 -0.26
217.0883 C16H11N+ 1 217.0886 -1.48
218.0844 C15H10N2+ 1 218.0838 2.66
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
50.0151 20842314 222
51.0229 29884796 318
53.0022 2925206 31
53.0386 10103404 107
54.0338 612371.2 6
55.0178 897156.3 9
56.0495 843514.8 8
61.0072 899478.4 9
62.0151 3658862.2 38
63.0229 23751648 252
64.0307 2191525.2 23
65.0386 93788560 999
66.0464 5183211 55
67.0416 879719.9 9
67.0542 334002.5 3
71.0603 692307.5 7
74.015 1550189.8 16
75.0228 4938886.5 52
76.0306 1519829.1 16
77.0385 27532540 293
78.0337 1110052.6 11
78.0464 8254927 87
79.0542 5272125 56
80.0494 966664.1 10
81.0335 1265656.2 13
83.0603 296393.3 3
87.0229 954120.5 10
89.0386 63587144 677
90.0464 17960172 191
91.0542 64137124 683
92.0494 1987065.5 21
93.0573 3787959.5 40
94.0412 838636.9 8
95.0491 42583932 453
96.0443 875449.5 9
101.0385 664245 7
102.0464 6841401 72
103.0542 12507734 133
104.0494 2892519.8 30
105.0447 21358762 227
105.0699 1136932.4 12
106.0651 1531225 16
109.065 169093.5 1
113.0386 878591 9
114.0463 259187 2
115.0542 52648432 560
116.0494 1789292.4 19
116.0619 702658.1 7
117.0572 13710554 146
118.0651 4955151 52
119.049 343191.9 3
126.0464 3856941 41
127.0541 1757451.8 18
128.0494 1706788.6 18
128.062 8609166 91
129.0446 1390652.9 14
129.0571 227154.2 2
130.0651 8838832 94
131.0605 1799206.8 19
139.0542 9232976 98
140.0495 2038064.4 21
140.062 318918.3 3
141.0571 658461.2 7
141.0698 384901 4
142.065 387547.7 4
143.0728 311316.5 3
144.0804 161877.1 1
145.0646 967036.4 10
146.06 573063.6 6
150.0464 6674703.5 71
151.0543 2946988.5 31
152.062 16622897 177
153.0569 208388.2 2
153.0698 308183.7 3
154.0651 356179.6 3
155.0603 1976244.1 21
163.0542 9468612 100
164.062 7935265.5 84
165.0699 32565782 346
166.0651 1581281.8 16
167.0728 675200.2 7
168.0568 3010080.2 32
169.0648 9920501 105
175.0545 330981.1 3
176.062 17435874 185
177.0579 1346245.1 14
177.0699 4751045 50
178.0649 1018326.688 10
178.0777 8827326 94
179.0604 2638123 28
179.0728 259017.1 2
180.0807 684823 7
187.054 1330362.125 14
188.062 1024193 10
189.0699 7427911.5 79
190.0651 5668744 60
191.0729 3811256 40
192.0805 939684.8 10
196.0521 1151534.75 12
200.062 1017871.8 10
201.0573 301393.9 3
201.0691 179908.3 1
202.0776 1057704.1 11
203.0726 1612742.5 17
204.0808 4587427 48
205.0758 217416.6 2
214.065 1386808.1 14
215.0728 864035.6 9
216.0807 3816608.2 40
217.0883 771380.2 8
218.0844 193180.4 2
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