ACCESSION: MSBNK-NaToxAq-NA000385
RECORD_TITLE: Angustifoline; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (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: splash10-03ec-9400000000-64ea6f8424b88ef6730b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.47
55.0541 C4H7+ 1 55.0542 -2.32
56.0495 C3H6N+ 1 56.0495 0.25
67.0542 C5H7+ 1 67.0542 -0.37
70.065 C4H8N+ 1 70.0651 -2.12
79.0542 C6H7+ 1 79.0542 0.18
80.0495 C5H6N+ 1 80.0495 0.17
81.0699 C6H9+ 1 81.0699 0.45
82.0652 C5H8N+ 1 82.0651 1.35
84.0807 C5H10N+ 1 84.0808 -0.59
91.0542 C7H7+ 1 91.0542 -0.65
93.07 C7H9+ 1 93.0699 1.45
94.0651 C6H8N+ 1 94.0651 -0.42
95.0728 C6H9N+ 1 95.073 -1.79
96.0807 C6H10N+ 1 96.0808 -1.24
105.0696 C8H9+ 1 105.0699 -2.56
108.081 C7H10N+ 1 108.0808 1.7
112.0757 C6H10NO+ 1 112.0757 0.17
120.0804 C8H10N+ 1 120.0808 -3.03
136.112 C9H14N+ 1 136.1121 -0.79
150.0912 C9H12NO+ 1 150.0913 -0.99
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0178 4823.9 293
55.0541 1847.9 112
56.0495 2406.3 146
67.0542 4695.2 285
70.065 1709.2 103
79.0542 4334.2 263
80.0495 2343.2 142
81.0699 1385.8 84
82.0652 1756.6 106
84.0807 12712.3 772
91.0542 4894 297
93.07 1801.6 109
94.0651 5495.9 333
95.0728 1548.7 94
96.0807 3016.9 183
105.0696 1349.2 81
108.081 2564.1 155
112.0757 16439.6 999
120.0804 2779.8 168
136.112 2458.8 149
150.0912 2098.3 127
//
