ACCESSION: MSBNK-NaToxAq-NA002936
RECORD_TITLE: Retrorsine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-0udi-1409000000-323e664ccea3f043fb5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.62
  79.0542 C6H7+ 1 79.0542 -0.26
  80.0495 C5H6N+ 1 80.0495 -0.13
  82.0651 C5H8N+ 1 82.0651 -0.33
  91.0541 C7H7+ 1 91.0542 -1.53
  93.0699 C7H9+ 1 93.0699 -0.22
  94.0651 C6H8N+ 1 94.0651 -0.76
  95.0855 C7H11+ 1 95.0855 -0.8
  96.0807 C6H10N+ 1 96.0808 -0.45
  103.0542 C8H7+ 1 103.0542 -0.01
  105.0698 C8H9+ 1 105.0699 -1.16
  107.0852 C8H11+ 1 107.0855 -3.2
  108.0808 C7H10N+ 1 108.0808 0.32
  110.0962 C7H12N+ 1 110.0964 -1.9
  118.065 C8H8N+ 1 118.0651 -0.84
  120.0807 C8H10N+ 1 120.0808 -0.62
  121.0883 C8H11N+ 1 121.0886 -2.19
  122.0963 C8H12N+ 1 122.0964 -0.86
  123.0804 C8H11O+ 1 123.0804 -0.49
  138.0913 C8H12NO+ 1 138.0913 -0.58
  140.1067 C8H14NO+ 1 140.107 -2
  151.0752 C9H11O2+ 1 151.0754 -1.02
  169.086 C9H13O3+ 1 169.0859 0.52
  220.1332 C13H18NO2+ 1 220.1332 0.07
  276.1595 C16H22NO3+ 1 276.1594 0.2
  306.1694 C17H24NO4+ 1 306.17 -2.05
  308.1854 C17H26NO4+ 1 308.1856 -0.63
  322.1643 C17H24NO5+ 1 322.1649 -1.8
  324.1805 C17H26NO5+ 1 324.1805 -0.27
  352.1753 C18H26NO6+ 1 352.1755 -0.57
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  67.0541 1431.3 4
  79.0542 1210 3
  80.0495 3482.7 9
  82.0651 2310.6 6
  91.0541 2526.3 7
  93.0699 5616.3 15
  94.0651 18766.7 53
  95.0855 3361.2 9
  96.0807 6325.7 17
  103.0542 3215.6 9
  105.0698 1605 4
  107.0852 2202.5 6
  108.0808 3503.1 9
  110.0962 2894.4 8
  118.065 1942.6 5
  120.0807 76998.4 217
  121.0883 1266.9 3
  122.0963 12208.6 34
  123.0804 6364.5 18
  138.0913 70217.3 198
  140.1067 3697 10
  151.0752 6326.6 17
  169.086 4374.4 12
  220.1332 4710.7 13
  276.1595 6154.7 17
  306.1694 1292.3 3
  308.1854 1525.8 4
  322.1643 6400.7 18
  324.1805 39210.7 110
  352.1753 353075 999
//