ACCESSION: MSBNK-NaToxAq-NA003550
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2290
CH$NAME: Sophocarpine
CH$NAME: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22N2O
CH$EXACT_MASS: 246.1732
CH$SMILES: C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4
CH$IUPAC: InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1
CH$LINK: CAS
82-63-3
CH$LINK: PUBCHEM
CID:115269
CH$LINK: INCHIKEY
AAGFPTSOPGCENQ-JLNYLFASSA-N
CH$LINK: CHEMSPIDER
103136
CH$LINK: COMPTOX
DTXSID90215126
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.710 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1805
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 2.14.1
PK$SPLASH: splash10-000b-4910000000-1dfc4b06426c02b0644c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.2
68.0494 C4H6N+ 1 68.0495 -0.42
70.0651 C4H8N+ 1 70.0651 -0.2
79.0542 C6H7+ 1 79.0542 0.23
80.0495 C5H6N+ 1 80.0495 0.41
81.0334 C5H5O+ 1 81.0335 -1.36
81.0574 C5H7N+ 1 81.0573 1.58
82.0652 C5H8N+ 1 82.0651 0.39
84.0808 C5H10N+ 1 84.0808 0.26
91.0543 C7H7+ 1 91.0542 0.63
93.07 C7H9+ 1 93.0699 1.23
94.065 C6H8N+ 1 94.0651 -1.6
96.0808 C6H10N+ 1 96.0808 -0.21
98.0964 C6H12N+ 1 98.0964 -0.73
100.1119 C6H14N+ 1 100.1121 -1.69
108.0808 C7H10N+ 1 108.0808 -0.04
109.0523 C6H7NO+ 1 109.0522 0.96
110.06 C6H8NO+ 1 110.06 -0.5
110.0964 C7H12N+ 1 110.0964 -0.3
112.112 C7H14N+ 1 112.1121 -0.69
119.0858 C9H11+ 1 119.0855 2.07
120.0807 C8H10N+ 1 120.0808 -0.78
122.06 C7H8NO+ 1 122.06 -0.17
122.0964 C8H12N+ 1 122.0964 0.01
124.1122 C8H14N+ 1 124.1121 1.07
134.06 C8H8NO+ 1 134.06 0.06
134.0964 C9H12N+ 1 134.0964 -0.23
136.1121 C9H14N+ 1 136.1121 0
138.1276 C9H16N+ 1 138.1277 -0.78
146.0601 C9H8NO+ 1 146.06 0.2
148.0757 C9H10NO+ 1 148.0757 0.08
148.112 C10H14N+ 1 148.1121 -0.5
149.12 C10H15N+ 1 149.1199 0.93
150.0912 C9H12NO+ 1 150.0913 -0.86
150.1277 C10H16N+ 1 150.1277 0.1
152.1433 C10H18N+ 1 152.1434 -0.22
160.0759 C10H10NO+ 1 160.0757 1.5
162.0914 C10H12NO+ 1 162.0913 0.34
162.1279 C11H16N+ 1 162.1277 1.23
164.1071 C10H14NO+ 1 164.107 0.61
174.0911 C11H12NO+ 1 174.0913 -1.14
176.1072 C11H14NO+ 1 176.107 1.12
179.1543 C11H19N2+ 1 179.1543 -0.05
186.0909 C12H12NO+ 1 186.0913 -2.18
188.1073 C12H14NO+ 1 188.107 1.81
191.1177 C11H15N2O+ 1 191.1179 -1.09
202.1227 C13H16NO+ 1 202.1226 0.24
228.1381 C15H18NO+ 1 228.1383 -0.62
229.1699 C15H21N2+ 1 229.1699 -0.18
230.1549 C15H20NO+ 1 230.1539 4.02
245.1647 C15H21N2O+ 1 245.1648 -0.41
247.1803 C15H23N2O+ 1 247.1805 -0.71
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
67.054 1550.2 8
68.0494 3093.7 16
70.0651 4889.4 26
79.0542 4151.7 22
80.0495 2092.6 11
81.0334 2150.3 11
81.0574 1964.8 10
82.0652 3031 16
84.0808 5410.6 28
91.0543 1601 8
93.07 1713.9 9
94.065 2506.6 13
96.0808 186758.7 999
98.0964 20246.6 108
100.1119 1680.3 8
108.0808 25013.4 133
109.0523 1533.6 8
110.06 7655.3 40
110.0964 7093.6 37
112.112 2324.7 12
119.0858 2174.9 11
120.0807 2520 13
122.06 6810.9 36
122.0964 12701.4 67
124.1122 3184.2 17
134.06 3807.7 20
134.0964 4261.7 22
136.1121 165547.7 885
138.1276 12471.8 66
146.0601 4962.9 26
148.0757 7806.1 41
148.112 11219.1 60
149.12 2732 14
150.0912 3907.1 20
150.1277 46619.9 249
152.1433 5421.8 29
160.0759 3979 21
162.0914 4868.7 26
162.1279 3179.6 17
164.1071 3499 18
174.0911 3069.3 16
176.1072 1964.8 10
179.1543 90856.8 486
186.0909 1636.3 8
188.1073 2126.7 11
191.1177 2790.1 14
202.1227 1673.7 8
228.1381 1673.8 8
229.1699 1662.3 8
230.1549 993.4 5
245.1647 43192.6 231
247.1803 39345.2 210
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