ACCESSION: MSBNK-NaToxAq-NA000542
RECORD_TITLE: Retrorsine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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: splash10-00di-0319000000-532b590cba2f26989210
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0808 C6H10N+ 1 96.0808 -0.08
103.0541 C8H7+ 1 103.0542 -1.54
118.065 C8H8N+ 1 118.0651 -0.97
120.0807 C8H10N+ 1 120.0808 -0.23
122.0964 C8H12N+ 1 122.0964 -0.14
123.0804 C8H11O+ 1 123.0804 -0.17
138.0913 C8H12NO+ 1 138.0913 -0.24
140.107 C8H14NO+ 1 140.107 0.4
151.0754 C9H11O2+ 1 151.0754 -0.02
156.102 C8H14NO2+ 1 156.1019 0.4
169.0858 C9H13O3+ 1 169.0859 -0.44
220.133 C13H18NO2+ 1 220.1332 -0.94
242.1534 C16H20NO+ 1 242.1539 -2.37
254.1388 C13H20NO4+ 1 254.1387 0.27
258.1494 C16H20NO2+ 1 258.1489 1.94
260.1642 C16H22NO2+ 1 260.1645 -1.11
276.1594 C16H22NO3+ 1 276.1594 -0.22
290.1749 C17H24NO3+ 1 290.1751 -0.6
294.17 C16H24NO4+ 1 294.17 0.22
304.1544 C17H22NO4+ 1 304.1543 0.13
306.1699 C17H24NO4+ 1 306.17 -0.15
308.1855 C17H26NO4+ 1 308.1856 -0.51
322.1649 C17H24NO5+ 1 322.1649 -0.01
324.1805 C17H26NO5+ 1 324.1805 -0.08
334.1644 C18H24NO5+ 1 334.1649 -1.5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
96.0808 806.7 6
103.0541 1097.1 8
118.065 3021 22
120.0807 41540.1 313
122.0964 3848.6 29
123.0804 1251.1 9
138.0913 22997.4 173
140.107 2033.9 15
151.0754 4225 31
156.102 1118.9 8
169.0858 1514.7 11
220.133 3408.4 25
242.1534 1524.9 11
254.1388 999.8 7
258.1494 1321 9
260.1642 1650.6 12
276.1594 26707.6 201
290.1749 3803.5 28
294.17 1993.6 15
304.1544 3864 29
306.1699 8427.2 63
308.1855 3475.6 26
322.1649 37865.5 285
324.1805 132311.6 999
334.1644 1398.6 10
//
