ACCESSION: MSBNK-NaToxAq-NA000689
RECORD_TITLE: Retrorsine; LC-ESI-ITFT; MS2; CE: 85%; 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 157

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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-007o-9400000000-e8ff953d04ffb422675b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.65
  77.0386 C6H5+ 1 77.0386 -0.33
  80.0495 C5H6N+ 1 80.0495 -0.27
  81.0699 C6H9+ 1 81.0699 0.04
  82.0652 C5H8N+ 1 82.0651 0.87
  91.0543 C7H7+ 1 91.0542 0.98
  93.0697 C7H9+ 1 93.0699 -1.52
  94.0651 C6H8N+ 1 94.0651 -0.7
  95.0856 C7H11+ 1 95.0855 0.3
  96.0808 C6H10N+ 1 96.0808 0.55
  108.0807 C7H10N+ 1 108.0808 -0.41
  118.0657 C8H8N+ 1 118.0651 4.79
  120.0807 C8H10N+ 1 120.0808 -0.53
  138.0909 C8H12NO+ 1 138.0913 -2.86
  142.0136 C5H4NO4+ 1 142.0135 0.94
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0542 2999.5 477
  77.0386 1135 180
  80.0495 3006.1 478
  81.0699 1544 245
  82.0652 1683.3 267
  91.0543 2543 404
  93.0697 1547.1 246
  94.0651 5963 949
  95.0856 1943.6 309
  96.0808 1703.1 271
  108.0807 1561.2 248
  118.0657 1145.6 182
  120.0807 6276.6 999
  138.0909 1558.6 248
  142.0136 1154.8 183
//