ACCESSION: MSBNK-NaToxAq-NA000340
RECORD_TITLE: 13a-Hydroxylupanin; 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 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-014i-1590000000-87d3616dd1a73ba64ef1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.11
58.0651 C3H8N+ 1 58.0651 -0.24
70.0651 C4H8N+ 1 70.0651 -0.22
84.0807 C5H10N+ 1 84.0808 -0.49
85.0648 C5H9O+ 1 85.0648 0.01
96.0807 C6H10N+ 1 96.0808 -0.32
98.06 C5H8NO+ 1 98.06 -0.92
98.0964 C6H12N+ 1 98.0964 0.24
100.0757 C5H10NO+ 1 100.0757 0.55
108.0807 C7H10N+ 1 108.0808 -0.67
110.0964 C7H12N+ 1 110.0964 -0.28
112.0757 C6H10NO+ 1 112.0757 -0.05
114.0913 C6H12NO+ 1 114.0913 -0.02
122.0966 C8H12N+ 1 122.0964 1.4
124.1122 C8H14N+ 1 124.1121 0.61
134.0965 C9H12N+ 1 134.0964 0.89
148.112 C10H14N+ 1 148.1121 -0.3
150.0912 C9H12NO+ 1 150.0913 -0.69
150.1277 C10H16N+ 1 150.1277 0.06
152.107 C9H14NO+ 1 152.107 0.19
162.0909 C10H12NO+ 1 162.0913 -2.77
164.107 C10H14NO+ 1 164.107 -0.06
166.1226 C10H16NO+ 1 166.1226 -0.23
176.1068 C11H14NO+ 1 176.107 -0.86
193.1337 C11H17N2O+ 1 193.1335 0.61
204.1385 C13H18NO+ 1 204.1383 0.96
221.1649 C13H21N2O+ 1 221.1648 0.16
245.1649 C15H21N2O+ 1 245.1648 0.24
247.1804 C15H23N2O+ 1 247.1805 -0.19
265.191 C15H25N2O2+ 1 265.1911 -0.04
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
56.0493 1086.7 4
58.0651 2620.2 10
70.0651 10984.4 45
84.0807 6149.1 25
85.0648 6953.6 28
96.0807 4379.6 18
98.06 2219 9
98.0964 4377.6 18
100.0757 1597.7 6
108.0807 2545.5 10
110.0964 2126.3 8
112.0757 18532 76
114.0913 56553.2 233
122.0966 2699.4 11
124.1122 2552.8 10
134.0965 5768.2 23
148.112 13571.1 55
150.0912 6491.2 26
150.1277 2489.6 10
152.107 48682.7 200
162.0909 1224.1 5
164.107 3152.8 12
166.1226 8559.6 35
176.1068 1551.3 6
193.1337 2128.1 8
204.1385 1707.5 7
221.1649 2181 8
245.1649 6828.8 28
247.1804 19140.3 78
265.191 242379.8 999
//
