ACCESSION: MSBNK-NaToxAq-NA000400
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 90%; 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 57

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 5.217 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.0839
MS$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$SPLASH: splash10-0002-0590000000-66bd78fd8cb08dc85e2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0806 C6H10N+ 1 96.0808 -1.4
  114.0913 C6H12NO+ 1 114.0913 -0.32
  134.0966 C9H12N+ 1 134.0964 1.11
  148.1118 C10H14N+ 1 148.1121 -1.61
  150.0915 C9H12NO+ 1 150.0913 0.84
  152.107 C9H14NO+ 1 152.107 -0.08
  162.0916 C10H12NO+ 1 162.0913 1.5
  164.1074 C10H14NO+ 1 164.107 2.24
  166.1224 C10H16NO+ 1 166.1226 -1.52
  193.1344 C11H17N2O+ 1 193.1335 4.27
  229.1699 C15H21N2+ 1 229.1699 -0.08
  245.165 C15H21N2O+ 1 245.1648 0.64
  247.1805 C15H23N2O+ 1 247.1805 0.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  96.0806 2266.4 23
  114.0913 8665.8 88
  134.0966 2029.3 20
  148.1118 4811.4 48
  150.0915 4338.1 44
  152.107 33975.4 345
  162.0916 1182.4 12
  164.1074 1931.2 19
  166.1224 2305.1 23
  193.1344 1753.3 17
  229.1699 4033.6 40
  245.165 4644.7 47
  247.1805 98352.2 999
//