ACCESSION: MSBNK-NaToxAq-NA002935
RECORD_TITLE: Retrorsine; LC-ESI-ITFT; MS2; CE: 40%; 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 2325

CH$NAME: Retrorsine
CH$NAME: (1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]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=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 1.617 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0014
MS$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 2.14.1

PK$SPLASH: splash10-0udi-0109000000-3c009aa9e2d0c6babc73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.45
  93.0698 C7H9+ 1 93.0699 -0.63
  94.0651 C6H8N+ 1 94.0651 -0.52
  95.0857 C7H11+ 1 95.0855 1.77
  96.0809 C6H10N+ 1 96.0808 1.22
  120.0807 C8H10N+ 1 120.0808 -0.56
  121.0887 C8H11N+ 1 121.0886 0.71
  122.0964 C8H12N+ 1 122.0964 -0.61
  123.0806 C8H11O+ 1 123.0804 1.31
  138.0913 C8H12NO+ 1 138.0913 -0.58
  140.1065 C8H14NO+ 1 140.107 -3.31
  151.0751 C9H11O2+ 1 151.0754 -1.73
  169.0859 C9H13O3+ 1 169.0859 -0.38
  276.1597 C16H22NO3+ 1 276.1594 1.19
  308.185 C17H26NO4+ 1 308.1856 -2.12
  322.1647 C17H24NO5+ 1 322.1649 -0.47
  324.1805 C17H26NO5+ 1 324.1805 -0.08
  352.1753 C18H26NO6+ 1 352.1755 -0.57
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0541 1328.2 2
  93.0698 3019.7 6
  94.0651 7906.1 16
  95.0857 1416.8 2
  96.0809 1754.6 3
  120.0807 40833.1 84
  121.0887 1508.8 3
  122.0964 5612 11
  123.0806 2523.6 5
  138.0913 36157.8 74
  140.1065 1441.7 2
  151.0751 3345.7 6
  169.0859 2118 4
  276.1597 2525 5
  308.185 1909.6 3
  322.1647 7787.4 16
  324.1805 23069.6 47
  352.1753 481716.4 999
//