MassBank Record: MSBNK-NaToxAq-NA000642
ACCESSION: MSBNK-NaToxAq-NA000642
RECORD_TITLE: Retrorsine; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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: splash10-0006-9400000000-96a4d2c05fce72eb5031
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.55
80.0494 C5H6N+ 1 80.0495 -1.17
82.0651 C5H8N+ 1 82.0651 -0.08
91.0543 C7H7+ 1 91.0542 1.35
93.0698 C7H9+ 1 93.0699 -1.21
94.0652 C6H8N+ 1 94.0651 0.34
95.0854 C7H11+ 1 95.0855 -1.48
96.0809 C6H10N+ 1 96.0808 1.71
103.0547 C8H7+ 1 103.0542 4.33
108.0807 C7H10N+ 1 108.0808 -1.12
120.0807 C8H10N+ 1 120.0808 -0.28
138.0912 C8H12NO+ 1 138.0913 -0.87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
67.0541 3942.4 644
80.0494 2367.8 387
82.0651 1565.2 255
91.0543 1914.4 312
93.0698 2912.4 476
94.0652 6111.1 999
95.0854 2560 418
96.0809 2052.9 335
103.0547 1546.4 252
108.0807 1561.7 255
120.0807 5399.7 882
138.0912 2909.6 475
//