ACCESSION: MSBNK-NaToxAq-NA000341
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 65%; 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 36
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 5.228 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$SPLASH: splash10-0002-0790000000-b68d776b1226d06db9d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.42
79.0543 C6H7+ 1 79.0542 0.31
82.0655 C5H8N+ 1 82.0651 4.05
84.0808 C5H10N+ 1 84.0808 0.69
85.0651 C5H9O+ 1 85.0648 3.24
91.0544 C7H7+ 1 91.0542 1.76
93.0697 C7H9+ 1 93.0699 -2.02
94.0651 C6H8N+ 1 94.0651 -0.78
96.0808 C6H10N+ 1 96.0808 0.4
98.06 C5H8NO+ 1 98.06 -0.45
98.0965 C6H12N+ 1 98.0964 0.71
100.0755 C5H10NO+ 1 100.0757 -1.81
105.0701 C8H9+ 1 105.0699 2.49
108.0809 C7H10N+ 1 108.0808 0.81
110.0964 C7H12N+ 1 110.0964 0.06
112.0757 C6H10NO+ 1 112.0757 0.36
114.0914 C6H12NO+ 1 114.0913 0.31
119.0853 C9H11+ 1 119.0855 -1.56
120.0809 C8H10N+ 1 120.0808 1.39
122.0966 C8H12N+ 1 122.0964 1.34
124.0755 C7H10NO+ 1 124.0757 -1.35
124.1122 C8H14N+ 1 124.1121 0.79
131.0855 C10H11+ 1 131.0855 -0.24
132.0814 C9H10N+ 1 132.0808 4.51
134.0965 C9H12N+ 1 134.0964 0.78
136.0762 C8H10NO+ 1 136.0757 3.6
136.1119 C9H14N+ 1 136.1121 -1.4
146.0964 C10H12N+ 1 146.0964 -0.25
148.1122 C10H14N+ 1 148.1121 0.53
150.0914 C9H12NO+ 1 150.0913 0.53
150.1278 C10H16N+ 1 150.1277 0.27
152.1071 C9H14NO+ 1 152.107 0.49
162.0914 C10H12NO+ 1 162.0913 0.15
162.1278 C11H16N+ 1 162.1277 0.38
164.107 C10H14NO+ 1 164.107 0.22
166.1227 C10H16NO+ 1 166.1226 0.23
168.1387 C10H18NO+ 1 168.1383 2.41
176.107 C11H14NO+ 1 176.107 0
176.1434 C12H18N+ 1 176.1434 0.13
178.1228 C11H16NO+ 1 178.1226 1.01
190.122 C12H16NO+ 1 190.1226 -3.18
193.1336 C11H17N2O+ 1 193.1335 0.37
204.1383 C13H18NO+ 1 204.1383 0.06
207.1494 C12H19N2O+ 1 207.1492 0.81
216.1389 C14H18NO+ 1 216.1383 3.03
221.1649 C13H21N2O+ 1 221.1648 0.16
222.1493 C13H20NO2+ 1 222.1489 2.05
229.1701 C15H21N2+ 1 229.1699 0.73
245.1652 C15H21N2O+ 1 245.1648 1.3
247.1806 C15H23N2O+ 1 247.1805 0.3
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
70.065 1886.5 3
79.0543 1876.7 3
82.0655 1857.3 3
84.0808 3350.7 6
85.0651 1773.8 3
91.0544 3561.6 6
93.0697 1585.7 3
94.0651 2874.4 5
96.0808 21034.5 40
98.06 1922.6 3
98.0965 3471 6
100.0755 1343.8 2
105.0701 1434.2 2
108.0809 7401.8 14
110.0964 10692 20
112.0757 19501.1 37
114.0914 49861.8 94
119.0853 3424.8 6
120.0809 1664 3
122.0966 4893 9
124.0755 1462.8 2
124.1122 5271.3 10
131.0855 2160.7 4
132.0814 2532.9 4
134.0965 20174.8 38
136.0762 1264.9 2
136.1119 1720.1 3
146.0964 2283.8 4
148.1122 49495.3 94
150.0914 30761.2 58
150.1278 9321.3 17
152.1071 180163.1 343
162.0914 13324.4 25
162.1278 1983.2 3
164.107 31064.6 59
166.1227 22612.7 43
168.1387 2637.2 5
176.107 7735.3 14
176.1434 1504 2
178.1228 4222.8 8
190.122 1692.7 3
193.1336 13219.1 25
204.1383 11422.5 21
207.1494 7670.4 14
216.1389 1787.5 3
221.1649 11151.5 21
222.1493 3694.9 7
229.1701 24851.3 47
245.1652 32015.7 60
247.1806 524580.1 999
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