ACCESSION: MSBNK-NaToxAq-NA000543
RECORD_TITLE: Retrorsine; LC-ESI-ITFT; MS2; CE: 50%; 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 127

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 2.526 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 61.0394
MS$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$SPLASH: splash10-0fki-2904000000-d1617f6417a218ce06aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0494 C5H6N+ 1 80.0495 -1.28
  93.0699 C7H9+ 1 93.0699 0.58
  94.0651 C6H8N+ 1 94.0651 0.24
  95.0856 C7H11+ 1 95.0855 0.73
  96.081 C6H10N+ 1 96.0808 2.22
  108.0808 C7H10N+ 1 108.0808 0.35
  120.0807 C8H10N+ 1 120.0808 -0.35
  122.0965 C8H12N+ 1 122.0964 0.48
  123.0802 C8H11O+ 1 123.0804 -1.91
  138.0913 C8H12NO+ 1 138.0913 -0.57
  151.0754 C9H11O2+ 1 151.0754 0.58
  220.1339 C13H18NO2+ 1 220.1332 3.08
  276.16 C16H22NO3+ 1 276.1594 1.99
  324.1807 C17H26NO5+ 1 324.1805 0.39
  352.1756 C18H26NO6+ 1 352.1755 0.39
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  80.0494 1344.2 53
  93.0699 3640.1 143
  94.0651 7390.7 291
  95.0856 1705 67
  96.081 2197.6 86
  108.0808 1177.2 46
  120.0807 25329.5 999
  122.0965 4482.1 176
  123.0802 2115.3 83
  138.0913 21710 856
  151.0754 1494.2 58
  220.1339 1358.9 53
  276.16 2341.6 92
  324.1807 6769.7 266
  352.1756 22559.2 889
//