ACCESSION: MSBNK-NaToxAq-NA000384
RECORD_TITLE: Angustifoline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 54
CH$NAME: Angustifoline
CH$NAME: (2R,10S)-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.0^{2,7}]tridecan-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H22N2O
CH$EXACT_MASS: 234.1732
CH$SMILES: C=CC[C@@H]1NCC2CC1CN1[C@@H]2CCCC1=O
CH$IUPAC: InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10?,11?,12-,13+/m0/s1
CH$LINK: CAS
550-43-6
CH$LINK: CHEBI
2724
CH$LINK: KEGG
C10751
CH$LINK: PUBCHEM
CID:102004777
CH$LINK: INCHIKEY
VTIPIBIDDZPDAV-IFWUJCSASA-N
CH$LINK: CHEMSPIDER
24536360
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.343 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 195.0836
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1805
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.11.0
PK$SPLASH: splash10-0006-0920000000-022fc165d61bc0d2dba0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0649 C4H8N+ 1 70.0651 -3.75
80.0495 C5H6N+ 1 80.0495 0.46
82.0652 C5H8N+ 1 82.0651 0.7
84.0807 C5H10N+ 1 84.0808 -0.86
86.0964 C5H12N+ 1 86.0964 0.07
91.0543 C7H7+ 1 91.0542 0.6
93.0696 C7H9+ 1 93.0699 -2.73
94.0652 C6H8N+ 1 94.0651 0.63
95.0728 C6H9N+ 1 95.073 -1.87
96.0808 C6H10N+ 1 96.0808 -0.05
98.0601 C5H8NO+ 1 98.06 0.73
98.0965 C6H12N+ 1 98.0964 0.72
100.0757 C5H10NO+ 1 100.0757 0.2
108.0809 C7H10N+ 1 108.0808 0.78
110.0963 C7H12N+ 1 110.0964 -1.55
112.0757 C6H10NO+ 1 112.0757 0.17
112.1121 C7H14N+ 1 112.1121 -0.11
114.0913 C6H12NO+ 1 114.0913 -0.12
119.0856 C9H11+ 1 119.0855 0.3
122.0964 C8H12N+ 1 122.0964 -0.27
134.0965 C9H12N+ 1 134.0964 0.31
136.112 C9H14N+ 1 136.1121 -0.23
138.1277 C9H16N+ 1 138.1277 -0.08
150.0913 C9H12NO+ 1 150.0913 0.03
152.107 C9H14NO+ 1 152.107 0.12
164.1073 C10H14NO+ 1 164.107 1.59
166.1227 C10H16NO+ 1 166.1226 0.59
188.1434 C13H18N+ 1 188.1434 0.08
192.1385 C12H18NO+ 1 192.1383 1.03
193.1336 C11H17N2O+ 1 193.1335 0.4
206.154 C13H20NO+ 1 206.1539 0.14
217.17 C14H21N2+ 1 217.1699 0.12
218.154 C14H20NO+ 1 218.1539 0.07
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
70.0649 1188.6 1
80.0495 1886.8 2
82.0652 2618.4 3
84.0807 5429.5 6
86.0964 7019.6 8
91.0543 3098.7 3
93.0696 2041 2
94.0652 13357.1 15
95.0728 1249.4 1
96.0808 7479.5 8
98.0601 1486 1
98.0965 8054.9 9
100.0757 1788.5 2
108.0809 4463.7 5
110.0963 1158.6 1
112.0757 67849.6 79
112.1121 7072.2 8
114.0913 4070.7 4
119.0856 9530 11
122.0964 4569.5 5
134.0965 4408.2 5
136.112 126993.6 148
138.1277 34874.7 40
150.0913 81228.7 95
152.107 8492.4 9
164.1073 3772 4
166.1227 14160.4 16
188.1434 7617.2 8
192.1385 28936.4 33
193.1336 853362.6 999
206.154 24839.5 29
217.17 311275.7 364
218.154 8652.9 10
//
