ACCESSION: MSBNK-Eawag-EQ327704
RECORD_TITLE: Normianserin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0a4i-1940000000-03c9fb0ee22c3a6dbfaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.87
56.0494 C3H6N+ 1 56.0495 -0.64
58.0651 C3H8N+ 1 58.0651 -0.79
65.0384 C5H5+ 1 65.0386 -3.18
68.0131 C3H2NO+ 1 68.0131 0.59
71.0603 C3H7N2+ 1 71.0604 -1.05
77.0383 C6H5+ 1 77.0386 -3.72
78.0463 C6H6+ 1 78.0464 -1.17
79.0542 C6H7+ 1 79.0542 -0.84
80.0494 C5H6N+ 1 80.0495 -0.44
83.0602 C4H7N2+ 1 83.0604 -1.5
84.0681 C4H8N2+ 1 84.0682 -1.54
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.93
93.0573 C6H7N+ 1 93.0573 -0.33
93.0698 C7H9+ 1 93.0699 -0.82
94.0651 C6H8N+ 1 94.0651 -0.7
95.0491 C6H7O+ 1 95.0491 -0.85
103.0541 C8H7+ 1 103.0542 -0.84
104.0494 C7H6N+ 1 104.0495 -0.44
105.0698 C8H9+ 1 105.0699 -0.54
106.0651 C7H8N+ 1 106.0651 -0.62
107.0728 C7H9N+ 1 107.073 -1.41
109.0648 C7H9O+ 1 109.0648 -0.1
115.0542 C9H7+ 1 115.0542 -0.67
116.0493 C8H6N+ 1 116.0495 -1.17
116.062 C9H8+ 1 116.0621 -0.53
117.0572 C8H7N+ 1 117.0573 -0.6
117.0698 C9H9+ 1 117.0699 -0.66
118.065 C8H8N+ 1 118.0651 -0.81
119.0603 C7H7N2+ 1 119.0604 -0.63
119.0729 C8H9N+ 1 119.073 -0.43
119.0855 C9H11+ 1 119.0855 -0.22
120.0807 C8H10N+ 1 120.0808 -0.63
128.0617 C10H8+ 1 128.0621 -2.36
129.0698 C10H9+ 1 129.0699 -0.83
130.0651 C9H8N+ 1 130.0651 -0.35
131.0602 C8H7N2+ 1 131.0604 -1.1
131.0729 C9H9N+ 1 131.073 -0.69
131.0855 C10H11+ 1 131.0855 -0.59
132.0807 C9H10N+ 1 132.0808 -0.65
133.0884 C9H11N+ 1 133.0886 -1.21
134.0963 C9H12N+ 1 134.0964 -1.01
141.0697 C11H9+ 1 141.0699 -1.54
142.065 C10H8N+ 1 142.0651 -1.24
143.0729 C10H9N+ 1 143.073 -0.21
144.0807 C10H10N+ 1 144.0808 -0.46
145.0761 C9H9N2+ 1 145.076 0.79
145.0885 C10H11N+ 1 145.0886 -0.69
146.0963 C10H12N+ 1 146.0964 -0.79
147.0916 C9H11N2+ 1 147.0917 -0.71
156.0806 C11H10N+ 1 156.0808 -1.06
157.0886 C11H11N+ 1 157.0886 -0.2
158.0963 C11H12N+ 1 158.0964 -0.54
159.0916 C10H11N2+ 1 159.0917 -0.66
160.0994 C10H12N2+ 1 160.0995 -0.56
165.0699 C13H9+ 1 165.0699 -0.04
166.0777 C13H10+ 1 166.0777 -0.25
167.0856 C13H11+ 1 167.0855 0.26
178.0776 C14H10+ 1 178.0777 -0.85
179.0854 C14H11+ 1 179.0855 -0.82
180.0806 C13H10N+ 1 180.0808 -0.86
181.101 C14H13+ 1 181.1012 -0.92
191.0853 C15H11+ 1 191.0855 -1.45
192.0804 C14H10N+ 1 192.0808 -1.96
192.0933 C15H12+ 1 192.0934 -0.22
193.0885 C14H11N+ 1 193.0886 -0.37
194.0963 C14H12N+ 1 194.0964 -0.44
196.1119 C14H14N+ 1 196.1121 -0.69
202.0777 C16H10+ 1 202.0777 -0.21
203.0854 C16H11+ 1 203.0855 -0.77
204.0807 C15H10N+ 1 204.0808 -0.42
205.0885 C15H11N+ 1 205.0886 -0.69
206.0964 C15H12N+ 1 206.0964 -0.32
207.1043 C15H13N+ 1 207.1043 0.43
208.112 C15H14N+ 1 208.1121 -0.51
217.0885 C16H11N+ 1 217.0886 -0.51
217.1009 C17H13+ 1 217.1012 -1.14
218.0963 C16H12N+ 1 218.0964 -0.76
219.1042 C16H13N+ 1 219.1043 -0.05
220.112 C16H14N+ 1 220.1121 -0.57
221.1072 C15H13N2+ 1 221.1073 -0.61
222.1276 C16H16N+ 1 222.1277 -0.34
223.1229 C15H15N2+ 1 223.123 -0.2
232.1119 C17H14N+ 1 232.1121 -0.97
233.1197 C17H15N+ 1 233.1199 -1.03
234.1275 C17H16N+ 1 234.1277 -0.88
235.123 C16H15N2+ 1 235.123 0.15
249.1385 C17H17N2+ 1 249.1386 -0.54
251.1541 C17H19N2+ 1 251.1543 -0.66
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
51.0228 770090.2 2
56.0494 11314852 37
58.0651 1802795.1 5
65.0384 1217316.5 4
68.0131 987030.2 3
71.0603 9133176 30
77.0383 2224168.8 7
78.0463 768814.1 2
79.0542 3552995 11
80.0494 367282.7 1
83.0602 800583.2 2
84.0681 1056634.9 3
91.0542 63890724 210
92.0494 5221958.5 17
93.0573 3623395.8 11
93.0698 3955253.8 13
94.0651 1523449.5 5
95.0491 2119598.2 6
103.0541 12880843 42
104.0494 1629074.6 5
105.0698 33042212 109
106.0651 15445689 51
107.0728 1026856.2 3
109.0648 876865.3 2
115.0542 23305268 76
116.0493 2518322.2 8
116.062 3807725.2 12
117.0572 8653835 28
117.0698 24196606 79
118.065 159469056 526
119.0603 832133.1 2
119.0729 5330697 17
119.0855 1787506.2 5
120.0807 159299296 526
128.0617 1621105.5 5
129.0698 16584289 54
130.0651 34867028 115
131.0602 365660 1
131.0729 4276037.5 14
131.0855 2195994.2 7
132.0807 117307616 387
133.0884 727113.5 2
134.0963 6915021 22
141.0697 1442861.4 4
142.065 901654.8 2
143.0729 8061971 26
144.0807 22819292 75
145.0761 2802683 9
145.0885 3527478.5 11
146.0963 12391153 40
147.0916 57294628 189
156.0806 1820821.9 6
157.0886 319179.5 1
158.0963 19364514 63
159.0916 2941487.8 9
160.0994 6028708 19
165.0699 925584.9 3
166.0777 1812451.4 5
167.0856 746559.9 2
178.0776 5618937 18
179.0854 14591032 48
180.0806 1136087.8 3
181.101 7014471.5 23
191.0853 1855045.1 6
192.0804 815391 2
192.0933 639987.6 2
193.0885 50505900 166
194.0963 12035461 39
196.1119 11068696 36
202.0777 834299.1 2
203.0854 803313.6 2
204.0807 6431220 21
205.0885 5420627.5 17
206.0964 12060992 39
207.1043 6003149 19
208.112 302497984 999
217.0885 1115098.1 3
217.1009 785529.4 2
218.0963 7766494.5 25
219.1042 8444483 27
220.112 6541171 21
221.1072 1153921.2 3
222.1276 9495570 31
223.1229 2518130.2 8
232.1119 4577206.5 15
233.1197 360595.9 1
234.1275 12187918 40
235.123 383684.8 1
249.1385 17099590 56
251.1541 25972810 85
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