ACCESSION: MSBNK-Eawag-EQ327707
RECORD_TITLE: Normianserin; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-6900000000-db21f1f11f06175fa330
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -0.91
53.0386 C4H5+ 1 53.0386 -0.31
54.0338 C3H4N+ 1 54.0338 0.08
55.0178 C3H3O+ 1 55.0178 -0.57
56.0495 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -1.13
62.015 C5H2+ 1 62.0151 -1.96
63.0228 C5H3+ 1 63.0229 -2.17
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.78
67.0542 C5H7+ 1 67.0542 0.05
68.0494 C4H6N+ 1 68.0495 -0.38
71.0603 C3H7N2+ 1 71.0604 -1.05
75.0229 C6H3+ 1 75.0229 -0.89
77.0385 C6H5+ 1 77.0386 -1.51
78.0337 C5H4N+ 1 78.0338 -1.74
78.0463 C6H6+ 1 78.0464 -0.79
79.0542 C6H7+ 1 79.0542 -0.84
80.0494 C5H6N+ 1 80.0495 -1.19
81.0334 C5H5O+ 1 81.0335 -1
83.0603 C4H7N2+ 1 83.0604 -1.26
84.068 C4H8N2+ 1 84.0682 -2.02
89.0385 C7H5+ 1 89.0386 -0.75
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.93
92.062 C7H8+ 1 92.0621 -0.78
93.0573 C6H7N+ 1 93.0573 -0.33
93.0698 C7H9+ 1 93.0699 -0.93
94.0413 C6H6O+ 1 94.0413 -0.7
94.065 C6H8N+ 1 94.0651 -0.8
95.0491 C6H7O+ 1 95.0491 -0.64
96.0443 C5H6NO+ 1 96.0444 -0.94
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 -0.74
104.0494 C7H6N+ 1 104.0495 -0.63
104.0621 C8H8+ 1 104.0621 0.27
105.0447 C6H5N2+ 1 105.0447 -0.42
105.0698 C8H9+ 1 105.0699 -0.63
106.0651 C7H8N+ 1 106.0651 -0.62
109.0648 C7H9O+ 1 109.0648 -0.38
114.0466 C9H6+ 1 114.0464 1.48
115.0542 C9H7+ 1 115.0542 -0.41
116.0494 C8H6N+ 1 116.0495 -0.48
116.062 C9H8+ 1 116.0621 -0.7
117.0572 C8H7N+ 1 117.0573 -0.69
117.0697 C9H9+ 1 117.0699 -1.51
118.065 C8H8N+ 1 118.0651 -0.81
119.0603 C7H7N2+ 1 119.0604 -0.79
119.0729 C8H9N+ 1 119.073 -0.26
119.0854 C9H11+ 1 119.0855 -0.98
120.0807 C8H10N+ 1 120.0808 -0.63
126.0463 C10H6+ 1 126.0464 -1.04
127.0542 C10H7+ 1 127.0542 -0.37
128.0494 C9H6N+ 1 128.0495 -0.51
128.062 C10H8+ 1 128.0621 -0.56
129.0447 C8H5N2+ 1 129.0447 -0.27
129.0573 C9H7N+ 1 129.0573 0.07
129.0698 C10H9+ 1 129.0699 -0.28
130.0651 C9H8N+ 1 130.0651 -0.2
131.0603 C8H7N2+ 1 131.0604 -0.19
131.0729 C9H9N+ 1 131.073 -0.54
132.0682 C8H8N2+ 1 132.0682 0.08
132.0807 C9H10N+ 1 132.0808 -0.5
134.0599 C8H8NO+ 1 134.06 -1.2
139.0543 C11H7+ 1 139.0542 0.38
140.0496 C10H6N+ 1 140.0495 0.75
140.0618 C11H8+ 1 140.0621 -1.44
141.0697 C11H9+ 1 141.0699 -1.18
142.0651 C10H8N+ 1 142.0651 -0.25
143.0729 C10H9N+ 1 143.073 -0.21
144.0807 C10H10N+ 1 144.0808 -0.53
145.0648 C10H9O+ 1 145.0648 -0.15
145.076 C9H9N2+ 1 145.076 -0.1
146.0601 C9H8NO+ 1 146.06 0.55
146.0962 C10H12N+ 1 146.0964 -1.75
147.0916 C9H11N2+ 1 147.0917 -0.44
151.0542 C12H7+ 1 151.0542 0.15
152.062 C12H8+ 1 152.0621 -0.01
153.0697 C12H9+ 1 153.0699 -1.29
154.0647 C11H8N+ 1 154.0651 -2.57
155.0602 C10H7N2+ 1 155.0604 -0.93
156.0807 C11H10N+ 1 156.0808 -0.29
159.0915 C10H11N2+ 1 159.0917 -0.85
164.062 C13H8+ 1 164.0621 -0.38
165.0698 C13H9+ 1 165.0699 -0.46
166.0653 C12H8N+ 1 166.0651 1.05
166.0776 C13H10+ 1 166.0777 -0.49
167.0729 C12H9N+ 1 167.073 -0.24
167.0851 C13H11+ 1 167.0855 -2.55
168.0811 C12H10N+ 1 168.0808 1.69
169.0645 C12H9O+ 1 169.0648 -1.78
176.062 C14H8+ 1 176.0621 -0.46
177.0578 C13H7N+ 1 177.0573 2.76
177.0697 C14H9+ 1 177.0699 -0.77
178.0776 C14H10+ 1 178.0777 -0.68
179.0733 C13H9N+ 1 179.073 1.67
179.0854 C14H11+ 1 179.0855 -0.65
180.0806 C13H10N+ 1 180.0808 -0.7
189.0697 C15H9+ 1 189.0699 -0.72
190.0649 C14H8N+ 1 190.0651 -1.08
190.0775 C15H10+ 1 190.0777 -1.01
191.0729 C14H9N+ 1 191.073 0
191.0853 C15H11+ 1 191.0855 -0.98
192.0806 C14H10N+ 1 192.0808 -0.86
193.0885 C14H11N+ 1 193.0886 -0.37
194.0963 C14H12N+ 1 194.0964 -0.49
202.0774 C16H10+ 1 202.0777 -1.25
203.0724 C15H9N+ 1 203.073 -2.76
203.086 C16H11+ 1 203.0855 2.23
204.0807 C15H10N+ 1 204.0808 -0.37
205.0759 C14H9N2+ 1 205.076 -0.61
205.0883 C15H11N+ 1 205.0886 -1.37
206.0964 C15H12N+ 1 206.0964 -0.17
207.1042 C15H13N+ 1 207.1043 -0.15
208.1123 C15H14N+ 1 208.1121 0.88
216.0807 C16H10N+ 1 216.0808 -0.17
217.0885 C16H11N+ 1 217.0886 -0.65
218.0848 C15H10N2+ 1 218.0838 4.45
218.0962 C16H12N+ 1 218.0964 -1.04
219.0916 C15H11N2+ 1 219.0917 -0.43
219.104 C16H13N+ 1 219.1043 -1.1
220.1121 C16H14N+ 1 220.1121 0.25
230.0962 C17H12N+ 1 230.0964 -0.76
233.1071 C16H13N2+ 1 233.1073 -0.88
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
50.0151 4738612.5 23
51.0229 4898665 24
53.0386 13320187 66
54.0338 665860.5 3
55.0178 736040.1 3
56.0495 3309563.5 16
58.0651 379379.9 1
62.015 265541.6 1
63.0228 2417389.5 12
65.0385 60815672 303
66.0464 2960682.8 14
67.0542 389379.8 1
68.0494 314740.8 1
71.0603 3675549.2 18
75.0229 314424 1
77.0385 29514168 147
78.0337 669645.7 3
78.0463 8250304.5 41
79.0542 21083562 105
80.0494 2203217.2 10
81.0334 1979170.9 9
83.0603 904000.8 4
84.068 235798.4 1
89.0385 19230938 95
90.0464 16512193 82
91.0542 200300704 999
92.0494 7466588.5 37
92.062 922084.5 4
93.0573 14763553 73
93.0698 2283041.8 11
94.0413 1010791.5 5
94.065 2687994.5 13
95.0491 49739888 248
96.0443 1162504.8 5
102.0464 2788150 13
103.0542 42016760 209
104.0494 5108556 25
104.0621 889568.1 4
105.0447 27694756 138
105.0698 19096064 95
106.0651 15211123 75
109.0648 366211.6 1
114.0466 203859.2 1
115.0542 84706256 422
116.0494 7720649.5 38
116.062 11567536 57
117.0572 55115724 274
117.0697 5711361 28
118.065 49722592 247
119.0603 778074.6 3
119.0729 3522714.8 17
119.0854 253700.6 1
120.0807 7477788.5 37
126.0463 339799.7 1
127.0542 1234311.1 6
128.0494 3735659.2 18
128.062 16724037 83
129.0447 915852.6 4
129.0573 871927.2 4
129.0698 2439139.8 12
130.0651 43416608 216
131.0603 2680159 13
131.0729 4063577.5 20
132.0682 2488250.5 12
132.0807 8618649 42
134.0599 694483.7 3
139.0543 245773.8 1
140.0496 378319.3 1
140.0618 201957.4 1
141.0697 2482415.5 12
142.0651 2252178.8 11
143.0729 5467908.5 27
144.0807 4949891 24
145.0648 1647868.8 8
145.076 881478.7 4
146.0601 1732759.6 8
146.0962 348232.2 1
147.0916 2129279.5 10
151.0542 299757.9 1
152.062 7492069.5 37
153.0697 2091099.6 10
154.0647 338798.2 1
155.0602 3057561.8 15
156.0807 859504.9 4
159.0915 702845.6 3
164.062 858751.1 4
165.0698 48950376 244
166.0653 796726.4 3
166.0776 6814787.5 33
167.0729 3788119.2 18
167.0851 270908 1
168.0811 256060.6 1
169.0645 1356514.2 6
176.062 5415632 27
177.0578 287236.4 1
177.0697 5273713 26
178.0776 33014430 164
179.0733 1321689.8 6
179.0854 5290404 26
180.0806 4027015.2 20
189.0697 4392259 21
190.0649 1001517.3 4
190.0775 1311526.4 6
191.0729 4768514 23
191.0853 2933486.8 14
192.0806 17802554 88
193.0885 38533116 192
194.0963 1329373.5 6
202.0774 2116797 10
203.0724 916362 4
203.086 253743.7 1
204.0807 13447949 67
205.0759 308987.3 1
205.0883 1198103.2 5
206.0964 10375536 51
207.1042 2230684.5 11
208.1123 213696.8 1
216.0807 2833354.2 14
217.0885 12251461 61
218.0848 565398.4 2
218.0962 3764574.5 18
219.0916 1002610.9 5
219.104 208271.3 1
220.1121 366703.3 1
230.0962 270682.5 1
233.1071 323723.3 1
//
