ACCESSION: MSBNK-NaToxAq-NA003128
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-022c-3900000000-b4adfc2cdeca67d1ca58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.049 C3H7O+ 1 59.0491 -2.15
67.0541 C5H7+ 1 67.0542 -2.11
68.0494 C4H6N+ 1 68.0495 -0.9
79.0542 C6H7+ 1 79.0542 0.12
80.0495 C5H6N+ 1 80.0495 0.31
81.0573 C5H7N+ 1 81.0573 0.46
81.0699 C6H9+ 1 81.0699 0.14
82.0413 C5H6O+ 1 82.0413 0.02
82.0651 C5H8N+ 1 82.0651 -0.14
83.0491 C5H7O+ 1 83.0491 -0.3
93.0573 C6H7N+ 1 93.0573 0.52
94.0651 C6H8N+ 1 94.0651 0.01
96.0442 C5H6NO+ 1 96.0444 -1.67
96.0808 C6H10N+ 1 96.0808 0.23
98.0601 C5H8NO+ 1 98.06 0.39
102.0549 C4H8NO2+ 1 102.055 -0.18
106.0652 C7H8N+ 1 106.0651 0.53
108.0808 C7H10N+ 1 108.0808 0.53
109.0649 C7H9O+ 1 109.0648 1.14
110.06 C6H8NO+ 1 110.06 -0.36
111.0679 C6H9NO+ 1 111.0679 0.06
112.0756 C6H10NO+ 1 112.0757 -0.88
124.0757 C7H10NO+ 1 124.0757 -0.08
126.0916 C7H12NO+ 1 126.0913 2.41
128.0707 C6H10NO2+ 1 128.0706 0.72
136.0757 C8H10NO+ 1 136.0757 -0.29
137.0835 C8H11NO+ 1 137.0835 -0.4
138.0914 C8H12NO+ 1 138.0913 0.26
140.0701 C7H10NO2+ 1 140.0706 -3.62
142.0863 C7H12NO2+ 1 142.0863 0.61
154.0864 C8H12NO2+ 1 154.0863 0.65
155.0942 C8H13NO2+ 1 155.0941 0.54
172.0969 C8H14NO3+ 1 172.0968 0.32
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
59.049 1196.2 7
67.0541 2699.8 17
68.0494 5230 34
79.0542 2255.4 15
80.0495 20532.2 136
81.0573 3175 21
81.0699 3419.5 22
82.0413 3850.2 25
82.0651 6590 43
83.0491 8280.8 55
93.0573 30400 202
94.0651 59360.5 394
96.0442 3605.8 23
96.0808 2049.9 13
98.0601 5883.9 39
102.0549 12146.2 80
106.0652 9723.4 64
108.0808 9188.5 61
109.0649 1650.1 10
110.06 6972.2 46
111.0679 101946.7 678
112.0756 3853.3 25
124.0757 18197 121
126.0916 1671.5 11
128.0707 4648.7 30
136.0757 15107.9 100
137.0835 6681.3 44
138.0914 19105 127
140.0701 1840.2 12
142.0863 2092.5 13
154.0864 5655 37
155.0942 8944.7 59
172.0969 150193.3 999
//
