ACCESSION: MSBNK-NaToxAq-NA003186
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 0.877 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 247.1804
MS$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$SPLASH: splash10-0002-1980000000-4fc70eabb336e1a0f1c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 1.2
81.0335 C5H5O+ 1 81.0335 0.44
82.0652 C5H8N+ 1 82.0651 1.25
84.0808 C5H10N+ 1 84.0808 0.59
96.0445 C5H6NO+ 1 96.0444 1.27
96.0808 C6H10N+ 1 96.0808 0.47
98.0964 C6H12N+ 1 98.0964 0
108.0808 C7H10N+ 1 108.0808 0.53
110.0601 C6H8NO+ 1 110.06 0.75
110.0964 C7H12N+ 1 110.0964 -0.44
112.0757 C6H10NO+ 1 112.0757 0.35
112.112 C7H14N+ 1 112.1121 -0.75
122.0599 C7H8NO+ 1 122.06 -1.15
122.0964 C8H12N+ 1 122.0964 0.03
124.1121 C8H14N+ 1 124.1121 -0.02
134.0597 C8H8NO+ 1 134.06 -2.23
134.0964 C9H12N+ 1 134.0964 -0.02
136.1121 C9H14N+ 1 136.1121 0.43
137.12 C9H15N+ 1 137.1199 0.98
138.092 C8H12NO+ 1 138.0913 4.9
138.1278 C9H16N+ 1 138.1277 0.86
146.0602 C9H8NO+ 1 146.06 1.11
148.076 C9H10NO+ 1 148.0757 2.11
148.1121 C10H14N+ 1 148.1121 0.4
149.0837 C9H11NO+ 1 149.0835 0.96
149.12 C10H15N+ 1 149.1199 0.7
150.0913 C9H12NO+ 1 150.0913 -0.07
150.1278 C10H16N+ 1 150.1277 0.68
152.1434 C10H18N+ 1 152.1434 -0.04
160.0757 C10H10NO+ 1 160.0757 0.15
162.0915 C10H12NO+ 1 162.0913 0.8
162.128 C11H16N+ 1 162.1277 1.5
164.1071 C10H14NO+ 1 164.107 0.42
174.0916 C11H12NO+ 1 174.0913 1.44
174.1286 C12H16N+ 1 174.1277 4.9
176.1071 C11H14NO+ 1 176.107 0.57
179.1544 C11H19N2+ 1 179.1543 0.54
188.1074 C12H14NO+ 1 188.107 2.13
202.1235 C13H16NO+ 1 202.1226 4.02
216.1382 C14H18NO+ 1 216.1383 -0.45
218.1536 C14H20NO+ 1 218.1539 -1.36
227.1548 C15H19N2+ 1 227.1543 2.26
228.1386 C15H18NO+ 1 228.1383 1.27
229.1702 C15H21N2+ 1 229.1699 1.31
230.1544 C15H20NO+ 1 230.1539 1.79
245.165 C15H21N2O+ 1 245.1648 0.76
247.1805 C15H23N2O+ 1 247.1805 0.09
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
70.0652 1488.9 3
81.0335 2784.6 7
82.0652 2419.1 6
84.0808 3167 8
96.0445 3372.9 8
96.0808 62441.4 159
98.0964 8473.6 21
108.0808 7278.9 18
110.0601 7159.1 18
110.0964 2400.1 6
112.0757 3073.7 7
112.112 2664.5 6
122.0599 2589.1 6
122.0964 4991.1 12
124.1121 1188.2 3
134.0597 1100.6 2
134.0964 1342 3
136.1121 163563.2 417
137.12 1090.7 2
138.092 1433.4 3
138.1278 15729.7 40
146.0602 1859.5 4
148.076 4192.8 10
148.1121 15870.1 40
149.0837 1558.9 3
149.12 3774.4 9
150.0913 5294.9 13
150.1278 51084.1 130
152.1434 7929.5 20
160.0757 1670 4
162.0915 3989.7 10
162.128 2409.2 6
164.1071 4370.4 11
174.0916 2409.3 6
174.1286 2426.2 6
176.1071 4415.1 11
179.1544 211048.3 538
188.1074 3145.6 8
202.1235 2170.8 5
216.1382 1648.6 4
218.1536 2660.1 6
227.1548 3102.3 7
228.1386 3375.5 8
229.1702 5290.7 13
230.1544 3958.6 10
245.165 122062.5 311
247.1805 391300 999
//
