ACCESSION: MSBNK-NaToxAq-NA000371
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 70%; 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 43
CH$NAME: 13a-Hydroxylupanin
CH$NAME: Hydroxylupanine
CH$NAME: (1S,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H24N2O2
CH$EXACT_MASS: 264.1838
CH$SMILES: C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O
CH$IUPAC: InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1
CH$LINK: CAS
6642-48-4
CH$LINK: PUBCHEM
CID:73404
CH$LINK: INCHIKEY
JVYKIBAJVKEZSQ-YHQUGGNUSA-N
CH$LINK: CHEMSPIDER
66121
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.368 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.0739
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911
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$SPLASH: splash10-0002-0690000000-16f0bcf315094b0df76a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0656 C6H8N+ 1 94.0651 4.64
96.0808 C6H10N+ 1 96.0808 0.39
98.0965 C6H12N+ 1 98.0964 0.52
108.0806 C7H10N+ 1 108.0808 -1.17
110.0964 C7H12N+ 1 110.0964 0.07
112.0757 C6H10NO+ 1 112.0757 0.05
114.0913 C6H12NO+ 1 114.0913 -0.2
119.0856 C9H11+ 1 119.0855 0.59
122.0962 C8H12N+ 1 122.0964 -1.93
124.1121 C8H14N+ 1 124.1121 0.59
134.0965 C9H12N+ 1 134.0964 0.8
146.0969 C10H12N+ 1 146.0964 3.31
148.1121 C10H14N+ 1 148.1121 0.24
150.0913 C9H12NO+ 1 150.0913 -0.05
150.1278 C10H16N+ 1 150.1277 0.3
152.1071 C9H14NO+ 1 152.107 0.4
162.0914 C10H12NO+ 1 162.0913 0.67
164.107 C10H14NO+ 1 164.107 0.36
166.1226 C10H16NO+ 1 166.1226 -0.49
168.1378 C10H18NO+ 1 168.1383 -2.95
176.1068 C11H14NO+ 1 176.107 -1.16
178.1226 C11H16NO+ 1 178.1226 -0.3
193.1337 C11H17N2O+ 1 193.1335 0.68
204.1386 C13H18NO+ 1 204.1383 1.39
207.1491 C12H19N2O+ 1 207.1492 -0.33
221.1647 C13H21N2O+ 1 221.1648 -0.67
222.1488 C13H20NO2+ 1 222.1489 -0.22
229.17 C15H21N2+ 1 229.1699 0.33
245.1651 C15H21N2O+ 1 245.1648 1.19
247.1805 C15H23N2O+ 1 247.1805 -0.05
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
94.0656 1569 4
96.0808 13482.2 41
98.0965 1117.1 3
108.0806 3325.4 10
110.0964 4437.5 13
112.0757 7990.1 24
114.0913 29079.3 89
119.0856 1918.5 5
122.0962 1688.3 5
124.1121 1908.2 5
134.0965 10219.6 31
146.0969 996.3 3
148.1121 23580 72
150.0913 19028.4 58
150.1278 4637.5 14
152.1071 114700.2 354
162.0914 6249 19
164.107 13866.8 42
166.1226 10938.4 33
168.1378 1727.7 5
176.1068 3246.4 10
178.1226 1473.8 4
193.1337 6217.3 19
204.1386 5562.6 17
207.1491 3461.3 10
221.1647 5789.3 17
222.1488 1421.8 4
229.17 14815.8 45
245.1651 19809 61
247.1805 323292.7 999
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