ACCESSION: MSBNK-NaToxAq-NA003126
RECORD_TITLE: Heliotrine N-oxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 2.733 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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$SPLASH: splash10-00di-2900000000-66aea03e6eb37f563f61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.049 C3H7O+ 1 59.0491 -2.6
67.0542 C5H7+ 1 67.0542 -1.08
68.0494 C4H6N+ 1 68.0495 -1.13
71.0854 C5H11+ 1 71.0855 -2.07
80.0495 C5H6N+ 1 80.0495 0.41
81.0573 C5H7N+ 1 81.0573 0.37
81.0699 C6H9+ 1 81.0699 0.61
82.0413 C5H6O+ 1 82.0413 0.21
82.0652 C5H8N+ 1 82.0651 0.42
83.0491 C5H7O+ 1 83.0491 0.07
93.0573 C6H7N+ 1 93.0573 0.44
94.0652 C6H8N+ 1 94.0651 0.33
95.0729 C6H9N+ 1 95.073 -0.33
96.0446 C5H6NO+ 1 96.0444 1.91
96.0809 C6H10N+ 1 96.0808 1.26
98.06 C5H8NO+ 1 98.06 -0.31
102.055 C4H8NO2+ 1 102.055 0.27
106.0651 C7H8N+ 1 106.0651 -0.12
108.0808 C7H10N+ 1 108.0808 -0.04
109.0653 C7H9O+ 1 109.0648 4.78
110.06 C6H8NO+ 1 110.06 -0.29
111.0679 C6H9NO+ 1 111.0679 0.13
112.0756 C6H10NO+ 1 112.0757 -0.4
124.0757 C7H10NO+ 1 124.0757 0.29
126.0915 C7H12NO+ 1 126.0913 0.96
128.0705 C6H10NO2+ 1 128.0706 -0.59
136.0757 C8H10NO+ 1 136.0757 0.15
137.0836 C8H11NO+ 1 137.0835 0.6
138.0914 C8H12NO+ 1 138.0913 0.26
140.0704 C7H10NO2+ 1 140.0706 -1.22
142.0862 C7H12NO2+ 1 142.0863 -0.15
154.0863 C8H12NO2+ 1 154.0863 0.36
155.0942 C8H13NO2+ 1 155.0941 0.94
172.0969 C8H14NO3+ 1 172.0968 0.41
330.1915 C16H28NO6+ 1 330.1911 1.14
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
59.049 2945.9 9
67.0542 2523.8 7
68.0494 5085.6 15
71.0854 1118.1 3
80.0495 14172.6 44
81.0573 2054.8 6
81.0699 2900.9 9
82.0413 4756 14
82.0652 5006.8 15
83.0491 8244.7 25
93.0573 31657.4 99
94.0652 49730.2 156
95.0729 1213.5 3
96.0446 2216.8 6
96.0809 2505.8 7
98.06 7236.9 22
102.055 12314.3 38
106.0651 8422.8 26
108.0808 11502.1 36
109.0653 1936.3 6
110.06 5713.9 17
111.0679 77184.6 242
112.0756 7252.5 22
124.0757 18008.3 56
126.0915 1549.9 4
128.0705 4389.6 13
136.0757 23839.4 74
137.0836 12216.6 38
138.0914 43894.2 137
140.0704 1365.8 4
142.0862 2124.8 6
154.0863 11969.7 37
155.0942 18830.5 59
172.0969 318109.2 999
330.1915 1306 4
//
