ACCESSION: MSBNK-NaToxAq-NA000383
RECORD_TITLE: Angustifoline; LC-ESI-ITFT; MS2; CE: 105%; 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 105 % (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: splash10-03e9-9700000000-e378c6e2cd91f20b857f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -1.96
55.054 C4H7+ 1 55.0542 -3.84
56.0493 C3H6N+ 1 56.0495 -2.48
67.0541 C5H7+ 1 67.0542 -1.16
70.065 C4H8N+ 1 70.0651 -1.25
79.0541 C6H7+ 1 79.0542 -1.17
80.0494 C5H6N+ 1 80.0495 -0.78
81.0698 C6H9+ 1 81.0699 -1.24
82.065 C5H8N+ 1 82.0651 -1.62
84.0807 C5H10N+ 1 84.0808 -1.05
91.0541 C7H7+ 1 91.0542 -0.91
93.0698 C7H9+ 1 93.0699 -1.34
94.0651 C6H8N+ 1 94.0651 -0.67
95.0729 C6H9N+ 1 95.073 -0.67
96.0806 C6H10N+ 1 96.0808 -1.56
98.0599 C5H8NO+ 1 98.06 -1.06
98.0962 C6H12N+ 1 98.0964 -2.24
100.0753 C5H10NO+ 1 100.0757 -4.29
105.0698 C8H9+ 1 105.0699 -1.11
108.0806 C7H10N+ 1 108.0808 -1.48
110.0964 C7H12N+ 1 110.0964 -0.51
112.0756 C6H10NO+ 1 112.0757 -0.99
114.0912 C6H12NO+ 1 114.0913 -0.86
119.0851 C9H11+ 1 119.0855 -3.29
120.0805 C8H10N+ 1 120.0808 -2.02
122.0962 C8H12N+ 1 122.0964 -1.77
134.0964 C9H12N+ 1 134.0964 0.08
136.1119 C9H14N+ 1 136.1121 -1.58
138.1277 C9H16N+ 1 138.1277 0.14
150.0913 C9H12NO+ 1 150.0913 -0.18
193.134 C11H17N2O+ 1 193.1335 2.29
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0177 9547.3 162
55.054 2801.1 47
56.0493 7304 124
67.0541 7884.4 134
70.065 5972.2 101
79.0541 7482.8 127
80.0494 4466.8 76
81.0698 5992 102
82.065 4066.8 69
84.0807 30237.6 516
91.0541 10293.7 175
93.0698 4544.5 77
94.0651 10401.2 177
95.0729 4026.6 68
96.0806 8613.4 147
98.0599 2801 47
98.0962 2351.5 40
100.0753 1144.8 19
105.0698 3071.3 52
108.0806 4334.4 73
110.0964 2279.7 38
112.0756 58535.1 999
114.0912 2392.4 40
119.0851 2242.2 38
120.0805 2628.3 44
122.0962 4765.1 81
134.0964 3186.8 54
136.1119 7479.5 127
138.1277 1199.3 20
150.0913 7309 124
193.134 3390.1 57
//
