ACCESSION: MSBNK-NaToxAq-NA002739
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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$SPLASH: splash10-014i-0009000000-7542903f65f232a0c963
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0648 C6H8N+ 1 94.0651 -3.52
  136.0756 C8H10NO+ 1 136.0757 -0.7
  137.0837 C8H11NO+ 1 137.0835 1.09
  138.0913 C8H12NO+ 1 138.0913 -0.14
  154.0864 C8H12NO2+ 1 154.0863 1.18
  155.094 C8H13NO2+ 1 155.0941 -0.81
  172.0968 C8H14NO3+ 1 172.0968 0.01
  226.1443 C12H20NO3+ 1 226.1438 2.45
  272.1498 C13H22NO5+ 1 272.1492 2.02
  316.1755 C15H26NO6+ 1 316.1755 -0.02
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  94.0648 1472.4 2
  136.0756 5767.1 8
  137.0837 1214.2 1
  138.0913 16196 23
  154.0864 7425.9 10
  155.094 5605.6 7
  172.0968 33445.9 47
  226.1443 2571.4 3
  272.1498 5008.1 7
  316.1755 703379.9 999
//