ACCESSION: MSBNK-Eawag-EA270106
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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-0900000000-049f0081a61bf95d3dc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0572 C8H7N+ 1 117.0573 -0.86
152.0619 C12H8+ 1 152.0621 -0.87
153.0698 C12H9+ 1 153.0699 -0.76
165.0699 C13H9+ 1 165.0699 0.32
167.073 C12H9N+ 1 167.073 0.18
178.0651 C13H8N+ 1 178.0651 -0.03
179.0731 C13H9N+ 1 179.073 0.61
180.0808 C13H10N+ 1 180.0808 0.13
181.0887 C13H11N+ 1 181.0886 0.55
182.0963 C13H12N+ 1 182.0964 -0.53
191.0729 C14H9N+ 1 191.073 0
192.0813 C14H10N+ 1 192.0808 2.52
193.0886 C14H11N+ 1 193.0886 -0.11
195.0672 C13H9NO+ 1 195.0679 -3.26
208.0763 C14H10NO+ 1 208.0757 3.07
210.0917 C14H12NO+ 1 210.0913 1.76
236.0709 C15H10NO2+ 1 236.0706 1.33
253.1072 C14H13N4O+ 1 253.1084 -4.85
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
117.0572 10648.6 1
152.0619 37056.8 4
153.0698 22693.1 2
165.0699 136545.2 15
167.073 760255.8 84
178.0651 12456 1
179.0731 75657.8 8
180.0808 8999025.2 999
181.0887 131927.2 14
182.0963 1530227.9 169
191.0729 12982.5 1
192.0813 31385.9 3
193.0886 120661.1 13
195.0672 10449.3 1
208.0763 28248.5 3
210.0917 189358.8 21
236.0709 10268.2 1
253.1072 63469 7
//
