ACCESSION: MSBNK-NaToxAq-NA003484
RECORD_TITLE: Intermedine 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 1.194 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0016
MS$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$SPLASH: splash10-01ox-7900000000-9f70a4c9922a5e477cec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0418 C4H5N+ 1 67.0417 2.19
67.0543 C5H7+ 1 67.0542 0.44
68.0495 C4H6N+ 1 68.0495 0.25
73.0648 C4H9O+ 1 73.0648 0.27
79.0542 C6H7+ 1 79.0542 -0.54
80.0495 C5H6N+ 1 80.0495 0.6
81.0334 C5H5O+ 1 81.0335 -0.51
81.0573 C5H7N+ 1 81.0573 0.07
81.0699 C6H9+ 1 81.0699 0.41
82.0414 C5H6O+ 1 82.0413 0.65
82.0652 C5H8N+ 1 82.0651 0.57
83.0492 C5H7O+ 1 83.0491 0.3
92.0497 C6H6N+ 1 92.0495 2.04
93.0574 C6H7N+ 1 93.0573 0.61
94.0652 C6H8N+ 1 94.0651 0.27
95.0729 C6H9N+ 1 95.073 -0.7
96.0444 C5H6NO+ 1 96.0444 0.2
96.0809 C6H10N+ 1 96.0808 0.98
98.0601 C5H8NO+ 1 98.06 0.99
102.055 C4H8NO2+ 1 102.055 0.62
106.0651 C7H8N+ 1 106.0651 -0.06
108.0808 C7H10N+ 1 108.0808 0.67
109.0647 C7H9O+ 1 109.0648 -0.89
110.0601 C6H8NO+ 1 110.06 0.68
111.0679 C6H9NO+ 1 111.0679 0.2
112.0757 C6H10NO+ 1 112.0757 -0.07
118.0651 C8H8N+ 1 118.0651 -0.23
120.0807 C8H10N+ 1 120.0808 -0.33
124.0758 C7H10NO+ 1 124.0757 0.58
126.0913 C7H12NO+ 1 126.0913 -0.56
128.0707 C6H10NO2+ 1 128.0706 0.95
136.0757 C8H10NO+ 1 136.0757 0.4
137.0836 C8H11NO+ 1 137.0835 0.84
138.0914 C8H12NO+ 1 138.0913 0.39
140.0707 C7H10NO2+ 1 140.0706 0.87
154.0864 C8H12NO2+ 1 154.0863 1.07
155.0942 C8H13NO2+ 1 155.0941 1.06
172.0969 C8H14NO3+ 1 172.0968 0.56
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
67.0418 1865.4 13
67.0543 5142.3 36
68.0495 8873.7 62
73.0648 3076 21
79.0542 2514.7 17
80.0495 31258.6 221
81.0334 1049.3 7
81.0573 4679.1 33
81.0699 3682.2 26
82.0414 8300.1 58
82.0652 9551.7 67
83.0492 14674.5 103
92.0497 1998.3 14
93.0574 75189.9 532
94.0652 140998.7 999
95.0729 2519.7 17
96.0444 4202.7 29
96.0809 3328.8 23
98.0601 5102.3 36
102.055 7561.2 53
106.0651 12299.5 87
108.0808 13537 95
109.0647 2767.3 19
110.0601 8674.3 61
111.0679 108362.6 767
112.0757 7114.3 50
118.0651 2272.7 16
120.0807 2004.1 14
124.0758 5058.9 35
126.0913 3241.7 22
128.0707 6033.9 42
136.0757 30117.1 213
137.0836 9863.5 69
138.0914 59758.1 423
140.0707 2885 20
154.0864 9041.3 64
155.0942 15450.4 109
172.0969 99961.3 708
//
