ACCESSION: MSBNK-NaToxAq-NA002746
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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 2274
CH$NAME: Heliotrine N-oxide
CH$NAME: [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H27NO6
CH$EXACT_MASS: 329.1838
CH$SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC
CH$IUPAC: InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1
CH$LINK: PUBCHEM
CID:5355258
CH$LINK: INCHIKEY
QSTHEUSPIBEICI-MCAMCBDESA-N
CH$LINK: CHEMSPIDER
4511279
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 2.723 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.1911
MS$FOCUSED_ION: PRECURSOR_M/Z 330.1911
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$SPLASH: splash10-00e9-0905000000-c43936e8caf3f0e04d8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0497 C5H6N+ 1 80.0495 2.92
82.0651 C5H8N+ 1 82.0651 -0.14
83.0488 C5H7O+ 1 83.0491 -4.21
93.0573 C6H7N+ 1 93.0573 0.38
94.0651 C6H8N+ 1 94.0651 0.21
98.0601 C5H8NO+ 1 98.06 0.39
108.0807 C7H10N+ 1 108.0808 -0.95
109.0652 C7H9O+ 1 109.0648 3.87
110.0601 C6H8NO+ 1 110.06 0.4
111.0681 C6H9NO+ 1 111.0679 1.84
112.0757 C6H10NO+ 1 112.0757 -0.14
136.0757 C8H10NO+ 1 136.0757 0.42
137.0836 C8H11NO+ 1 137.0835 0.42
138.0914 C8H12NO+ 1 138.0913 0.3
154.0863 C8H12NO2+ 1 154.0863 0.38
155.0941 C8H13NO2+ 1 155.0941 0.37
172.0969 C8H14NO3+ 1 172.0968 0.54
298.1645 C15H24NO5+ 1 298.1649 -1.21
330.1913 C16H28NO6+ 1 330.1911 0.55
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
80.0497 1187.6 3
82.0651 1498.2 4
83.0488 1227.4 3
93.0573 8321.9 23
94.0651 5959 16
98.0601 2002.6 5
108.0807 3449.3 9
109.0652 1657.2 4
110.0601 1830 5
111.0681 2702.4 7
112.0757 5538 15
136.0757 17982.3 50
137.0836 6886.6 19
138.0914 47020.6 130
154.0863 25096.3 69
155.0941 17475.9 48
172.0969 358639.1 999
298.1645 2436.9 6
330.1913 292742.8 815
//
