ACCESSION: MSBNK-Eawag-EA270113
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2701
CH$NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine
CH$NAME: (5S,6S)-5,6-bis(oxidanyl)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N2O3
CH$EXACT_MASS: 270.1004
CH$SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
CH$LINK: CAS
58955-93-4
CH$LINK: PUBCHEM
CID:114725
CH$LINK: INCHIKEY
PRGQOPPDPVELEG-KBPBESRZSA-N
CH$LINK: CHEMSPIDER
102714
CH$LINK: COMPTOX
DTXSID10891461
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.1079
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-0900000000-698fb78341b98e4babb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0573 C8H7N+ 1 117.0573 -0.09
128.0496 C9H6N+ 1 128.0495 0.82
151.0543 C12H7+ 1 151.0542 0.55
152.062 C12H8+ 1 152.0621 -0.08
153.0699 C12H9+ 1 153.0699 0.09
154.0651 C11H8N+ 1 154.0651 -0.43
165.0699 C13H9+ 1 165.0699 0.14
167.0729 C12H9N+ 1 167.073 -0.12
169.0648 C12H9O+ 1 169.0648 -0.01
178.0652 C13H8N+ 1 178.0651 0.19
179.0729 C13H9N+ 1 179.073 0
180.0808 C13H10N+ 1 180.0808 -0.09
181.0885 C13H11N+ 1 181.0886 -0.72
182.0964 C13H12N+ 1 182.0964 -0.36
191.0729 C14H9N+ 1 191.073 -0.16
192.0807 C14H10N+ 1 192.0808 -0.13
193.0885 C14H11N+ 1 193.0886 -0.31
195.068 C13H9NO+ 1 195.0679 0.9
208.0759 C14H10NO+ 1 208.0757 0.86
210.0915 C14H12NO+ 1 210.0913 0.66
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
117.0573 7890.7 1
128.0496 6765.1 1
151.0543 7613.6 1
152.062 101317.2 24
153.0699 34329.9 8
154.0651 12474.7 3
165.0699 77806.8 18
167.0729 573983.6 139
169.0648 4514.5 1
178.0652 32045.3 7
179.0729 155694 37
180.0808 4109436.7 999
181.0885 30523.9 7
182.0964 234910.9 57
191.0729 13352.6 3
192.0807 18421 4
193.0885 66869.6 16
195.068 6006.2 1
208.0759 8241.1 2
210.0915 11408 2
//
