ACCESSION: MSBNK-NaToxAq-NA000640
RECORD_TITLE: Retrorsine; LC-ESI-ITFT; MS2; CE: 70%; 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 147

CH$NAME: Retrorsine
CH$NAME: beta-Longilobine
CH$NAME: (1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₅NO₆
CH$EXACT_MASS: 351.1682
CH$SMILES: C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1
CH$LINK: CAS 480-54-6
CH$LINK: CHEBI 8822
CH$LINK: KEGG C10364
CH$LINK: PUBCHEM CID:5281743
CH$LINK: INCHIKEY BCJMNZRQJAVDLD-CQRYIUNCSA-N
CH$LINK: CHEMSPIDER 10202249
CH$LINK: COMPTOX DTXSID6021242

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.488 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 61.0395
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1755
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 2.11.0

PK$SPLASH: splash10-00dv-7900000000-37b1ba97dce0e2df548e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.41
  82.0655 C5H8N+ 1 82.0651 4.11
  93.07 C7H9+ 1 93.0699 1.74
  94.0652 C6H8N+ 1 94.0651 0.91
  95.0856 C7H11+ 1 95.0855 0.44
  96.0809 C6H10N+ 1 96.0808 1.08
  108.0806 C7H10N+ 1 108.0808 -1.61
  120.0808 C8H10N+ 1 120.0808 0.36
  122.0964 C8H12N+ 1 122.0964 -0.36
  123.0802 C8H11O+ 1 123.0804 -1.92
  138.0913 C8H12NO+ 1 138.0913 0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.0542 1924.8 235
  82.0655 1084.2 132
  93.07 2372.3 289
  94.0652 5698.4 696
  95.0856 3234.2 395
  96.0809 2834.8 346
  108.0806 1655.7 202
  120.0808 8176 999
  122.0964 1444.1 176
  123.0802 2082.8 254
  138.0913 6220.1 760
//