ACCESSION: MSBNK-NaToxAq-NA003549
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-000b-3920000000-0cb28d422be71fd4f1fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0493 C4H6N+ 1 68.0495 -2.1
70.0651 C4H8N+ 1 70.0651 0.02
79.0544 C6H7+ 1 79.0542 1.87
80.0494 C5H6N+ 1 80.0495 -1.4
81.0334 C5H5O+ 1 81.0335 -0.7
82.0652 C5H8N+ 1 82.0651 1.04
84.0809 C5H10N+ 1 84.0808 1.08
91.0541 C7H7+ 1 91.0542 -0.96
93.0698 C7H9+ 1 93.0699 -0.49
94.0651 C6H8N+ 1 94.0651 -0.46
96.0808 C6H10N+ 1 96.0808 0.11
98.0964 C6H12N+ 1 98.0964 -0.42
100.1119 C6H14N+ 1 100.1121 -1.61
105.0701 C8H9+ 1 105.0699 2.3
108.0442 C6H6NO+ 1 108.0444 -1.58
108.0808 C7H10N+ 1 108.0808 -0.04
109.0522 C6H7NO+ 1 109.0522 -0.16
110.06 C6H8NO+ 1 110.06 0.05
110.0964 C7H12N+ 1 110.0964 0.11
112.112 C7H14N+ 1 112.1121 -0.82
119.0854 C9H11+ 1 119.0855 -0.94
120.0808 C8H10N+ 1 120.0808 0.11
122.0602 C7H8NO+ 1 122.06 1.52
122.0964 C8H12N+ 1 122.0964 -0.12
124.1124 C8H14N+ 1 124.1121 2.24
134.0601 C8H8NO+ 1 134.06 0.4
134.0967 C9H12N+ 1 134.0964 1.93
136.1121 C9H14N+ 1 136.1121 0.34
138.1278 C9H16N+ 1 138.1277 0.22
146.06 C9H8NO+ 1 146.06 -0.22
147.0678 C9H9NO+ 1 147.0679 -0.54
148.0757 C9H10NO+ 1 148.0757 -0.03
148.1121 C10H14N+ 1 148.1121 0.22
149.12 C10H15N+ 1 149.1199 0.42
150.0912 C9H12NO+ 1 150.0913 -0.75
150.1278 C10H16N+ 1 150.1277 0.41
152.1435 C10H18N+ 1 152.1434 0.69
160.0759 C10H10NO+ 1 160.0757 1.6
162.0914 C10H12NO+ 1 162.0913 0.34
162.1277 C11H16N+ 1 162.1277 -0.09
164.1072 C10H14NO+ 1 164.107 1.45
174.0915 C11H12NO+ 1 174.0913 1.14
176.1072 C11H14NO+ 1 176.107 1.29
179.1543 C11H19N2+ 1 179.1543 0.29
186.0916 C12H12NO+ 1 186.0913 1.26
187.099 C12H13NO+ 1 187.0992 -0.7
188.1075 C12H14NO+ 1 188.107 2.95
191.118 C11H15N2O+ 1 191.1179 0.59
202.123 C13H16NO+ 1 202.1226 1.98
227.1545 C15H19N2+ 1 227.1543 0.96
228.1382 C15H18NO+ 1 228.1383 -0.56
229.1697 C15H21N2+ 1 229.1699 -0.78
230.1535 C15H20NO+ 1 230.1539 -1.75
245.1648 C15H21N2O+ 1 245.1648 -0.04
247.1804 C15H23N2O+ 1 247.1805 -0.47
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
68.0493 1579.8 8
70.0651 4760.8 26
79.0544 2198.4 12
80.0494 1928.5 10
81.0334 1942.5 10
82.0652 3249.5 18
84.0809 4854.5 27
91.0541 2264.3 12
93.0698 1771 9
94.0651 2263.4 12
96.0808 155783.5 869
98.0964 16275.8 90
100.1119 1428.7 7
105.0701 1070.6 5
108.0442 1663.5 9
108.0808 24711.1 137
109.0522 1290.8 7
110.06 9006.6 50
110.0964 6960 38
112.112 1868 10
119.0854 1379.3 7
120.0808 3146.3 17
122.0602 6417.7 35
122.0964 7826.3 43
124.1124 2432.4 13
134.0601 3703.9 20
134.0967 2522.6 14
136.1121 179028.7 999
138.1278 13548.7 75
146.06 4283.6 23
147.0678 1487.6 8
148.0757 7379.5 41
148.1121 12878.2 71
149.12 3143.6 17
150.0912 5036.9 28
150.1278 49317.7 275
152.1435 6763.9 37
160.0759 4119.5 22
162.0914 6335.9 35
162.1277 3914 21
164.1072 3114.3 17
174.0915 3015.8 16
176.1072 3258.4 18
179.1543 125908.1 702
186.0916 1366.5 7
187.099 1128.2 6
188.1075 2178.8 12
191.118 2968.4 16
202.123 2578.6 14
227.1545 2853.2 15
228.1382 2580.4 14
229.1697 2772.8 15
230.1535 1689.1 9
245.1648 63329.9 353
247.1804 80769 450
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