ACCESSION: MSBNK-NaToxAq-NA000250
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 13

CH$NAME: 13a-Hydroxylupanin
CH$NAME: Hydroxylupanine
CH$NAME: (1S,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₄N₂O₂
CH$EXACT_MASS: 264.1838
CH$SMILES: C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O
CH$IUPAC: InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1
CH$LINK: CAS 6642-48-4
CH$LINK: PUBCHEM CID:73404
CH$LINK: INCHIKEY JVYKIBAJVKEZSQ-YHQUGGNUSA-N
CH$LINK: CHEMSPIDER 66121

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.508 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 107.0703
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911
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 2.11.0

PK$SPLASH: splash10-014i-0090000000-bd34b934bbbba626429a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0808 C6H10N+ 1 96.0808 -0.15
  114.0914 C6H12NO+ 1 114.0913 0.79
  134.0966 C9H12N+ 1 134.0964 1.07
  148.1122 C10H14N+ 1 148.1121 0.85
  150.0915 C9H12NO+ 1 150.0913 0.94
  152.1071 C9H14NO+ 1 152.107 0.87
  164.107 C10H14NO+ 1 164.107 0.02
  166.1232 C10H16NO+ 1 166.1226 3.37
  221.1653 C13H21N2O+ 1 221.1648 1.87
  229.1701 C15H21N2+ 1 229.1699 0.86
  245.165 C15H21N2O+ 1 245.1648 0.73
  247.1806 C15H23N2O+ 1 247.1805 0.6
  265.1911 C15H25N2O2+ 1 265.1911 0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  96.0808 4969.4 5
  114.0914 14096.5 14
  134.0966 3179.2 3
  148.1122 4405.3 4
  150.0915 5739.7 5
  152.1071 43329.1 44
  164.107 1500.4 1
  166.1232 1511.2 1
  221.1653 1415.1 1
  229.1701 5645.2 5
  245.165 7524.6 7
  247.1806 149481.5 153
  265.1911 969934.8 999
//