ACCESSION: MSBNK-NaToxAq-NA002742
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; 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 2272
CH$NAME: Intermedine N-oxide
CH$NAME: [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H25NO6
CH$EXACT_MASS: 315.1682
CH$SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
CH$IUPAC: InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1
CH$LINK: PUBCHEM
CID:340066
CH$LINK: INCHIKEY
DNAWGBOKUFFVMB-JXSDSIQZSA-N
CH$LINK: CHEMSPIDER
301477
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 1.204 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 316.1755
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$SPLASH: splash10-01bi-1904000000-e4f7e39a97b1e287528e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0498 C4H6N+ 1 68.0495 4.54
80.0494 C5H6N+ 1 80.0495 -0.6
81.0699 C6H9+ 1 81.0699 0.87
82.0413 C5H6O+ 1 82.0413 0.12
82.0651 C5H8N+ 1 82.0651 -0.79
83.0493 C5H7O+ 1 83.0491 2.03
93.0574 C6H7N+ 1 93.0573 1.12
94.0653 C6H8N+ 1 94.0651 1.51
98.0601 C5H8NO+ 1 98.06 0.47
100.0761 C5H10NO+ 1 100.0757 3.63
102.0551 C4H8NO2+ 1 102.055 1.78
108.0808 C7H10N+ 1 108.0808 0.68
109.0649 C7H9O+ 1 109.0648 1.22
110.06 C6H8NO+ 1 110.06 0.05
111.0679 C6H9NO+ 1 111.0679 0.67
112.0758 C6H10NO+ 1 112.0757 0.54
136.0758 C8H10NO+ 1 136.0757 0.98
137.0835 C8H11NO+ 1 137.0835 0.2
138.0915 C8H12NO+ 1 138.0913 0.85
139.0994 C8H13NO+ 1 139.0992 1.83
154.0864 C8H12NO2+ 1 154.0863 0.88
155.0943 C8H13NO2+ 1 155.0941 1.16
172.097 C8H14NO3+ 1 172.0968 1.07
226.1439 C12H20NO3+ 1 226.1438 0.49
272.1499 C13H22NO5+ 1 272.1492 2.25
298.1648 C15H24NO5+ 1 298.1649 -0.39
316.1758 C15H26NO6+ 1 316.1755 0.95
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
68.0498 1052.8 5
80.0494 1875.6 10
81.0699 1156.1 6
82.0413 3779.4 21
82.0651 1870.9 10
83.0493 3240.1 18
93.0574 14915.6 84
94.0653 11815.8 66
98.0601 1352.2 7
100.0761 1219.6 6
102.0551 2267.2 12
108.0808 3841.4 21
109.0649 1953.3 11
110.06 2025 11
111.0679 6419.2 36
112.0758 4668.6 26
136.0758 23625 133
137.0835 7260.2 40
138.0915 91124.9 513
139.0994 2174.7 12
154.0864 20746 116
155.0943 30091.5 169
172.097 171818 968
226.1439 5669.1 31
272.1499 4647.6 26
298.1648 2919.6 16
316.1758 177194.6 999
//
