ACCESSION: MSBNK-NaToxAq-NA003489
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 2.735 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$SPLASH: splash10-022c-5900000000-5f30f2d06c6c8460b455
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0489 C3H7O+ 1 59.0491 -4.15
67.0416 C4H5N+ 1 67.0417 -0.99
67.0542 C5H7+ 1 67.0542 -0.81
68.0494 C4H6N+ 1 68.0495 -0.87
79.0543 C6H7+ 1 79.0542 0.62
80.0495 C5H6N+ 1 80.0495 0.13
81.0336 C5H5O+ 1 81.0335 1.18
81.0574 C5H7N+ 1 81.0573 1.49
81.0697 C6H9+ 1 81.0699 -1.94
82.0414 C5H6O+ 1 82.0413 0.74
82.0652 C5H8N+ 1 82.0651 0.57
83.0492 C5H7O+ 1 83.0491 0.21
92.0494 C6H6N+ 1 92.0495 -1.36
93.0573 C6H7N+ 1 93.0573 0.2
94.0651 C6H8N+ 1 94.0651 -0.14
96.0443 C5H6NO+ 1 96.0444 -0.52
96.0808 C6H10N+ 1 96.0808 0.58
98.0601 C5H8NO+ 1 98.06 0.29
102.0549 C4H8NO2+ 1 102.055 -0.05
106.0651 C7H8N+ 1 106.0651 -0.06
108.0808 C7H10N+ 1 108.0808 -0.11
109.0646 C7H9O+ 1 109.0648 -1.45
110.0602 C6H8NO+ 1 110.06 1.03
111.0678 C6H9NO+ 1 111.0679 -0.21
112.0755 C6H10NO+ 1 112.0757 -1.9
124.0757 C7H10NO+ 1 124.0757 -0.15
128.0706 C6H10NO2+ 1 128.0706 0.24
136.0756 C8H10NO+ 1 136.0757 -0.39
137.0835 C8H11NO+ 1 137.0835 -0.38
138.0914 C8H12NO+ 1 138.0913 0.17
154.0863 C8H12NO2+ 1 154.0863 0.58
155.0941 C8H13NO2+ 1 155.0941 -0.02
172.0969 C8H14NO3+ 1 172.0968 0.21
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
59.0489 2157.9 15
67.0416 2588.7 18
67.0542 4905.5 35
68.0494 9770.3 71
79.0543 2840 20
80.0495 41114.3 300
81.0336 1386 10
81.0574 4906.4 35
81.0697 4446.1 32
82.0414 5108.3 37
82.0652 9276.2 67
83.0492 11404.6 83
92.0494 1616.2 11
93.0573 42094 308
94.0651 83625.7 612
96.0443 3492.5 25
96.0808 1792.5 13
98.0601 7018.1 51
102.0549 17708.7 129
106.0651 13533.4 99
108.0808 11767.5 86
109.0646 1760.8 12
110.0602 8896.1 65
111.0678 136458.3 999
112.0755 5032.8 36
124.0757 24164.3 176
128.0706 5876.6 43
136.0756 21280.3 155
137.0835 7642.9 55
138.0914 17861.8 130
154.0863 6424.8 47
155.0941 10403.4 76
172.0969 133860.6 979
//
